(1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine

C157H170ClF23N24O18S6 — CID 158879942

IUPAC(1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine
SMILESCCN(CC)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)Cc2ccncn2)c(C)n1.CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2F)CC[C@@H]1Oc1ccc(S(=O)(=O)Cc2ccncn2)c(Cl)n1.Cc1nc(O[C@H]2CC[C@H](c3cc(C(F)(F)F)ccc3F)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cc(F)cc(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3ccc(F)c(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3F)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1
InChIInChI=1S/C28H33F3N4O3S.4C26H28F4N4O3S.C25H25ClF4N4O3S/c1-4-35(5-2)24-16-21(20-7-6-8-22(15-20)28(29,30)31)9-10-25(24)38-27-12-11-26(19(3)34-27)39(36,37)17-23-13-14-32-18-33-23;1-16-24(38(35,36)14-19-10-11-31-15-32-19)8-9-25(33-16)37-23-7-4-17(12-22(23)34(2)3)20-13-18(26(28,29)30)5-6-21(20)27;1-16-24(38(35,36)14-19-10-11-31-15-32-19)8-9-25(33-16)37-23-7-5-18(13-22(23)34(2)3)17-4-6-21(27)20(12-17)26(28,29)30;1-16-24(38(35,36)14-21-8-9-31-15-32-21)6-7-25(33-16)37-23-5-4-17(12-22(23)34(2)3)18-10-19(26(28,29)30)13-20(27)11-18;1-16-23(38(35,36)14-18-11-12-31-15-32-18)9-10-24(33-16)37-22-8-7-17(13-21(22)34(2)3)19-5-4-6-20(25(19)27)26(28,29)30;1-34(2)20-11-15(18-12-16(25(28,29)30)4-5-19(18)27)3-6-21(20)37-23-8-7-22(24(26)33-23)38(35,36)13-17-9-10-31-14-32-17/h6-8,11-15,18,21,24-25H,4-5,9-10,16-17H2,1-3H3;5-6,8-11,13,15,17,22-23H,4,7,12,14H2,1-3H3;4,6,8-12,15,18,22-23H,5,7,13-14H2,1-3H3;6-11,13,15,17,22-23H,4-5,12,14H2,1-3H3;4-6,9-12,15,17,21-22H,7-8,13-14H2,1-3H3;4-5,7-10,12,14-15,20-21H,3,6,11,13H2,1-2H3/t21-,24-,25-;17-,22-,23-;18-,22-,23-;17-,22-,23-;17-,21-,22-;15-,20-,21-/m000000/s1
InChIKeyJCXHCIYCMUPSOI-OEJSOEDASA-N
MW3346.05 g/mol
LogP30.73
Rot. Bonds44

About (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine

(1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine (PubChem CID 158879942) has the molecular formula C157H170ClF23N24O18S6 and a molecular weight of 3346.05 g/mol. Its IUPAC name is (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine
PubChem CID158879942
Molecular FormulaC157H170ClF23N24O18S6
Molecular Weight3346.05 g/mol
Exact Mass3343.08
IUPAC Name(1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine
SMILESCCN(CC)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)Cc2ccncn2)c(C)n1.CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2F)CC[C@@H]1Oc1ccc(S(=O)(=O)Cc2ccncn2)c(Cl)n1.Cc1nc(O[C@H]2CC[C@H](c3cc(C(F)(F)F)ccc3F)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cc(F)cc(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3ccc(F)c(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3F)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1
InChIInChI=1S/C28H33F3N4O3S.4C26H28F4N4O3S.C25H25ClF4N4O3S/c1-4-35(5-2)24-16-21(20-7-6-8-22(15-20)28(29,30)31)9-10-25(24)38-27-12-11-26(19(3)34-27)39(36,37)17-23-13-14-32-18-33-23;1-16-24(38(35,36)14-19-10-11-31-15-32-19)8-9-25(33-16)37-23-7-4-17(12-22(23)34(2)3)20-13-18(26(28,29)30)5-6-21(20)27;1-16-24(38(35,36)14-19-10-11-31-15-32-19)8-9-25(33-16)37-23-7-5-18(13-22(23)34(2)3)17-4-6-21(27)20(12-17)26(28,29)30;1-16-24(38(35,36)14-21-8-9-31-15-32-21)6-7-25(33-16)37-23-5-4-17(12-22(23)34(2)3)18-10-19(26(28,29)30)13-20(27)11-18;1-16-23(38(35,36)14-18-11-12-31-15-32-18)9-10-24(33-16)37-22-8-7-17(13-21(22)34(2)3)19-5-4-6-20(25(19)27)26(28,29)30;1-34(2)20-11-15(18-12-16(25(28,29)30)4-5-19(18)27)3-6-21(20)37-23-8-7-22(24(26)33-23)38(35,36)13-17-9-10-31-14-32-17/h6-8,11-15,18,21,24-25H,4-5,9-10,16-17H2,1-3H3;5-6,8-11,13,15,17,22-23H,4,7,12,14H2,1-3H3;4,6,8-12,15,18,22-23H,5,7,13-14H2,1-3H3;6-11,13,15,17,22-23H,4-5,12,14H2,1-3H3;4-6,9-12,15,17,21-22H,7-8,13-14H2,1-3H3;4-5,7-10,12,14-15,20-21H,3,6,11,13H2,1-2H3/t21-,24-,25-;17-,22-,23-;18-,22-,23-;17-,22-,23-;17-,21-,22-;15-,20-,21-/m000000/s1
InChIKeyJCXHCIYCMUPSOI-OEJSOEDASA-N
XLogP30.73
TPSA511.68 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds44
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003346.05
LogP ≤ 530.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The IUPAC name of (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine (CID 158879942) is (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The canonical SMILES for (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine is CCN(CC)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)Cc2ccncn2)c(C)n1.CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2F)CC[C@@H]1Oc1ccc(S(=O)(=O)Cc2ccncn2)c(Cl)n1.Cc1nc(O[C@H]2CC[C@H](c3cc(C(F)(F)F)ccc3F)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cc(F)cc(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3ccc(F)c(C(F)(F)F)c3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3F)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.
What is the InChIKey of (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
The InChIKey is JCXHCIYCMUPSOI-OEJSOEDASA-N. The full InChI is InChI=1S/C28H33F3N4O3S.4C26H28F4N4O3S.C25H25ClF4N4O3S/c1-4-35(5-2)24-16-21(20-7-6-8-22(15-20)28(29,30)31)9-10-25(24)38-27-12-11-26(19(3)34-27)39(36,37)17-23-13-14-32-18-33-23;1-16-24(38(35,36)14-19-10-11-31-15-32-19)8-9-25(33-16)37-23-7-4-17(12-22(23)34(2)3)20-13-18(26(28,29)30)5-6-21(20)27;1-16-24(38(35,36)14-19-10-11-31-15-32-19)8-9-25(33-16)37-23-7-5-18(13-22(23)34(2)3)17-4-6-21(27)20(12-17)26(28,29)30;1-16-24(38(35,36)14-21-8-9-31-15-32-21)6-7-25(33-16)37-23-5-4-17(12-22(23)34(2)3)18-10-19(26(28,29)30)13-20(27)11-18;1-16-23(38(35,36)14-18-11-12-31-15-32-18)9-10-24(33-16)37-22-8-7-17(13-21(22)34(2)3)19-5-4-6-20(25(19)27)26(28,29)30;1-34(2)20-11-15(18-12-16(25(28,29)30)4-5-19(18)27)3-6-21(20)37-23-8-7-22(24(26)33-23)38(35,36)13-17-9-10-31-14-32-17/h6-8,11-15,18,21,24-25H,4-5,9-10,16-17H2,1-3H3;5-6,8-11,13,15,17,22-23H,4,7,12,14H2,1-3H3;4,6,8-12,15,18,22-23H,5,7,13-14H2,1-3H3;6-11,13,15,17,22-23H,4-5,12,14H2,1-3H3;4-6,9-12,15,17,21-22H,7-8,13-14H2,1-3H3;4-5,7-10,12,14-15,20-21H,3,6,11,13H2,1-2H3/t21-,24-,25-;17-,22-,23-;18-,22-,23-;17-,22-,23-;17-,21-,22-;15-,20-,21-/m000000/s1.
What are the key properties of (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine?
(1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine has a molecular weight of 3346.05 g/mol, XLogP of 30.73, 44 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[[6-chloro-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-N,N-diethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine is sourced from PubChem (CID 158879942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).