(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine

C53H54Cl3F7N6O6S2 — CID 157138516

IUPAC(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(C)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl
InChIInChI=1S/C27H29ClF3N3O3S.C26H25Cl2F4N3O3S/c1-27(30,31)19-6-4-5-17(11-19)18-7-8-24(23(12-18)34(2)3)37-25-14-22(29)26(13-21(25)28)38(35,36)15-20-9-10-32-16-33-20;1-35(2)21-10-15(17-4-3-5-18(25(17)28)26(30,31)32)6-7-22(21)38-23-12-20(29)24(11-19(23)27)39(36,37)13-16-8-9-33-14-34-16/h4-6,9-11,13-14,16,18,23-24H,7-8,12,15H2,1-3H3;3-5,8-9,11-12,14-15,21-22H,6-7,10,13H2,1-2H3/t18-,23-,24-;15-,21-,22-/m00/s1
InChIKeyAJXJZRCUVNEMEU-MQUIJZPASA-N
MW1174.53 g/mol
LogP12.56
Rot. Bonds15

About (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine

(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 157138516) has the molecular formula C53H54Cl3F7N6O6S2 and a molecular weight of 1174.53 g/mol. Its IUPAC name is (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine
PubChem CID157138516
Molecular FormulaC53H54Cl3F7N6O6S2
Molecular Weight1174.53 g/mol
Exact Mass1172.25
IUPAC Name(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(C)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl
InChIInChI=1S/C27H29ClF3N3O3S.C26H25Cl2F4N3O3S/c1-27(30,31)19-6-4-5-17(11-19)18-7-8-24(23(12-18)34(2)3)37-25-14-22(29)26(13-21(25)28)38(35,36)15-20-9-10-32-16-33-20;1-35(2)21-10-15(17-4-3-5-18(25(17)28)26(30,31)32)6-7-22(21)38-23-12-20(29)24(11-19(23)27)39(36,37)13-16-8-9-33-14-34-16/h4-6,9-11,13-14,16,18,23-24H,7-8,12,15H2,1-3H3;3-5,8-9,11-12,14-15,21-22H,6-7,10,13H2,1-2H3/t18-,23-,24-;15-,21-,22-/m00/s1
InChIKeyAJXJZRCUVNEMEU-MQUIJZPASA-N
XLogP12.56
TPSA144.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.53
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine (CID 157138516) is (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine is CN(C)[C@H]1C[C@@H](c2cccc(C(C)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.
What is the InChIKey of (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine?
The InChIKey is AJXJZRCUVNEMEU-MQUIJZPASA-N. The full InChI is InChI=1S/C27H29ClF3N3O3S.C26H25Cl2F4N3O3S/c1-27(30,31)19-6-4-5-17(11-19)18-7-8-24(23(12-18)34(2)3)37-25-14-22(29)26(13-21(25)28)38(35,36)15-20-9-10-32-16-33-20;1-35(2)21-10-15(17-4-3-5-18(25(17)28)26(30,31)32)6-7-22(21)38-23-12-20(29)24(11-19(23)27)39(36,37)13-16-8-9-33-14-34-16/h4-6,9-11,13-14,16,18,23-24H,7-8,12,15H2,1-3H3;3-5,8-9,11-12,14-15,21-22H,6-7,10,13H2,1-2H3/t18-,23-,24-;15-,21-,22-/m00/s1.
What are the key properties of (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine?
(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 1174.53 g/mol, XLogP of 12.56, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[2-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(1,1-difluoroethyl)phenyl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 157138516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).