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

C157H182ClF12N25O19S7 — CID 157388159

IUPAC(1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCCc1cccc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)c(C)n3)[C@@H](N(C)C)C2)c1.COc1cc(S(=O)(=O)Cc2ccncn2)cnc1O[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.CSc1cccc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)cn3)[C@@H](N(C)C)C2)c1.Cc1cc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)c(C)n3)[C@@H](N(C)C)C2)cc(C(F)(F)F)c1.Cc1nc(O[C@H]2CC[C@H](c3ccc(Cl)c(C(F)(F)F)n3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3C)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1
InChIInChI=1S/2C27H31F3N4O3S.C27H34N4O3S.C26H29F3N4O4S.C25H27ClF3N5O3S.C25H30N4O3S2/c1-17-11-20(13-21(12-17)27(28,29)30)19-5-6-24(23(14-19)34(3)4)37-26-8-7-25(18(2)33-26)38(35,36)15-22-9-10-31-16-32-22;1-17-21(6-5-7-22(17)27(28,29)30)19-8-9-24(23(14-19)34(3)4)37-26-11-10-25(18(2)33-26)38(35,36)15-20-12-13-31-16-32-20;1-5-20-7-6-8-21(15-20)22-9-10-25(24(16-22)31(3)4)34-27-12-11-26(19(2)30-27)35(32,33)17-23-13-14-28-18-29-23;1-33(2)22-12-18(17-5-4-6-19(11-17)26(27,28)29)7-8-23(22)37-25-24(36-3)13-21(14-31-25)38(34,35)15-20-9-10-30-16-32-20;1-15-22(38(35,36)13-17-10-11-30-14-31-17)8-9-23(32-15)37-21-7-4-16(12-20(21)34(2)3)19-6-5-18(26)24(33-19)25(27,28)29;1-29(2)23-14-19(18-5-4-6-21(13-18)33-3)7-9-24(23)32-25-10-8-22(15-27-25)34(30,31)16-20-11-12-26-17-28-20/h7-13,16,19,23-24H,5-6,14-15H2,1-4H3;5-7,10-13,16,19,23-24H,8-9,14-15H2,1-4H3;6-8,11-15,18,22,24-25H,5,9-10,16-17H2,1-4H3;4-6,9-11,13-14,16,18,22-23H,7-8,12,15H2,1-3H3;5-6,8-11,14,16,20-21H,4,7,12-13H2,1-3H3;4-6,8,10-13,15,17,19,23-24H,7,9,14,16H2,1-3H3/t2*19-,23-,24-;22-,24-,25-;18-,22-,23-;16-,20-,21-;19-,23-,24-/m000000/s1
InChIKeyBLRHNDKPWUOHOY-AVZODDOKSA-N
MW3211.24 g/mol
LogP28.21
Rot. Bonds45

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

(1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine (PubChem CID 157388159) has the molecular formula C157H182ClF12N25O19S7 and a molecular weight of 3211.24 g/mol. Its IUPAC name is (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
PubChem CID157388159
Molecular FormulaC157H182ClF12N25O19S7
Molecular Weight3211.24 g/mol
Exact Mass3208.16
IUPAC Name(1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCCc1cccc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)c(C)n3)[C@@H](N(C)C)C2)c1.COc1cc(S(=O)(=O)Cc2ccncn2)cnc1O[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.CSc1cccc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)cn3)[C@@H](N(C)C)C2)c1.Cc1cc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)c(C)n3)[C@@H](N(C)C)C2)cc(C(F)(F)F)c1.Cc1nc(O[C@H]2CC[C@H](c3ccc(Cl)c(C(F)(F)F)n3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3C)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1
InChIInChI=1S/2C27H31F3N4O3S.C27H34N4O3S.C26H29F3N4O4S.C25H27ClF3N5O3S.C25H30N4O3S2/c1-17-11-20(13-21(12-17)27(28,29)30)19-5-6-24(23(14-19)34(3)4)37-26-8-7-25(18(2)33-26)38(35,36)15-22-9-10-31-16-32-22;1-17-21(6-5-7-22(17)27(28,29)30)19-8-9-24(23(14-19)34(3)4)37-26-11-10-25(18(2)33-26)38(35,36)15-20-12-13-31-16-32-20;1-5-20-7-6-8-21(15-20)22-9-10-25(24(16-22)31(3)4)34-27-12-11-26(19(2)30-27)35(32,33)17-23-13-14-28-18-29-23;1-33(2)22-12-18(17-5-4-6-19(11-17)26(27,28)29)7-8-23(22)37-25-24(36-3)13-21(14-31-25)38(34,35)15-20-9-10-30-16-32-20;1-15-22(38(35,36)13-17-10-11-30-14-31-17)8-9-23(32-15)37-21-7-4-16(12-20(21)34(2)3)19-6-5-18(26)24(33-19)25(27,28)29;1-29(2)23-14-19(18-5-4-6-21(13-18)33-3)7-9-24(23)32-25-10-8-22(15-27-25)34(30,31)16-20-11-12-26-17-28-20/h7-13,16,19,23-24H,5-6,14-15H2,1-4H3;5-7,10-13,16,19,23-24H,8-9,14-15H2,1-4H3;6-8,11-15,18,22,24-25H,5,9-10,16-17H2,1-4H3;4-6,9-11,13-14,16,18,22-23H,7-8,12,15H2,1-3H3;5-6,8-11,14,16,20-21H,4,7,12-13H2,1-3H3;4-6,8,10-13,15,17,19,23-24H,7,9,14,16H2,1-3H3/t2*19-,23-,24-;22-,24-,25-;18-,22-,23-;16-,20-,21-;19-,23-,24-/m000000/s1
InChIKeyBLRHNDKPWUOHOY-AVZODDOKSA-N
XLogP28.21
TPSA533.80 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds45
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003211.24
LogP ≤ 528.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The IUPAC name of (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine (CID 157388159) is (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The canonical SMILES for (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine is CCc1cccc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)c(C)n3)[C@@H](N(C)C)C2)c1.COc1cc(S(=O)(=O)Cc2ccncn2)cnc1O[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.CSc1cccc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)cn3)[C@@H](N(C)C)C2)c1.Cc1cc([C@H]2CC[C@H](Oc3ccc(S(=O)(=O)Cc4ccncn4)c(C)n3)[C@@H](N(C)C)C2)cc(C(F)(F)F)c1.Cc1nc(O[C@H]2CC[C@H](c3ccc(Cl)c(C(F)(F)F)n3)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.Cc1nc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3C)C[C@@H]2N(C)C)ccc1S(=O)(=O)Cc1ccncn1.
What is the InChIKey of (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The InChIKey is BLRHNDKPWUOHOY-AVZODDOKSA-N. The full InChI is InChI=1S/2C27H31F3N4O3S.C27H34N4O3S.C26H29F3N4O4S.C25H27ClF3N5O3S.C25H30N4O3S2/c1-17-11-20(13-21(12-17)27(28,29)30)19-5-6-24(23(14-19)34(3)4)37-26-8-7-25(18(2)33-26)38(35,36)15-22-9-10-31-16-32-22;1-17-21(6-5-7-22(17)27(28,29)30)19-8-9-24(23(14-19)34(3)4)37-26-11-10-25(18(2)33-26)38(35,36)15-20-12-13-31-16-32-20;1-5-20-7-6-8-21(15-20)22-9-10-25(24(16-22)31(3)4)34-27-12-11-26(19(2)30-27)35(32,33)17-23-13-14-28-18-29-23;1-33(2)22-12-18(17-5-4-6-19(11-17)26(27,28)29)7-8-23(22)37-25-24(36-3)13-21(14-31-25)38(34,35)15-20-9-10-30-16-32-20;1-15-22(38(35,36)13-17-10-11-30-14-31-17)8-9-23(32-15)37-21-7-4-16(12-20(21)34(2)3)19-6-5-18(26)24(33-19)25(27,28)29;1-29(2)23-14-19(18-5-4-6-21(13-18)33-3)7-9-24(23)32-25-10-8-22(15-27-25)34(30,31)16-20-11-12-26-17-28-20/h7-13,16,19,23-24H,5-6,14-15H2,1-4H3;5-7,10-13,16,19,23-24H,8-9,14-15H2,1-4H3;6-8,11-15,18,22,24-25H,5,9-10,16-17H2,1-4H3;4-6,9-11,13-14,16,18,22-23H,7-8,12,15H2,1-3H3;5-6,8-11,14,16,20-21H,4,7,12-13H2,1-3H3;4-6,8,10-13,15,17,19,23-24H,7,9,14,16H2,1-3H3/t2*19-,23-,24-;22-,24-,25-;18-,22-,23-;16-,20-,21-;19-,23-,24-/m000000/s1.
What are the key properties of (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
(1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine has a molecular weight of 3211.24 g/mol, XLogP of 28.21, 45 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-5-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[2-methyl-3-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexan-1-amine;(1S,2S,5S)-N,N-dimethyl-5-(3-methylsulfanylphenyl)-2-[[5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-5-(3-ethylphenyl)-N,N-dimethyl-2-[[6-methyl-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]cyclohexan-1-amine;(1S,2S,5S)-2-[[3-methoxy-5-(pyrimidin-4-ylmethylsulfonyl)-2-pyridinyl]oxy]-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 157388159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).