(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine

C52H54Cl2F8N8O4S2 — CID 161426541

IUPAC(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl
InChIInChI=1S/2C26H27ClF4N4O2S/c2*1-35(2)24-7-6-17(16-4-3-5-18(10-16)26(29,30)31)11-23(24)34-22-13-21(28)25(12-20(22)27)38(36,37)14-19-8-9-32-15-33-19/h2*3-5,8-10,12-13,15,17,23-24,34H,6-7,11,14H2,1-2H3/t17-,23+,24+;17-,23-,24-/m10/s1
InChIKeyVXKWXOCWFGTUEJ-FWGPXTTNSA-N
MW1142.08 g/mol
LogP11.88
Rot. Bonds14

About (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine

(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (PubChem CID 161426541) has the molecular formula C52H54Cl2F8N8O4S2 and a molecular weight of 1142.08 g/mol. Its IUPAC name is (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
PubChem CID161426541
Molecular FormulaC52H54Cl2F8N8O4S2
Molecular Weight1142.08 g/mol
Exact Mass1140.30
IUPAC Name(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl
InChIInChI=1S/2C26H27ClF4N4O2S/c2*1-35(2)24-7-6-17(16-4-3-5-18(10-16)26(29,30)31)11-23(24)34-22-13-21(28)25(12-20(22)27)38(36,37)14-19-8-9-32-15-33-19/h2*3-5,8-10,12-13,15,17,23-24,34H,6-7,11,14H2,1-2H3/t17-,23+,24+;17-,23-,24-/m10/s1
InChIKeyVXKWXOCWFGTUEJ-FWGPXTTNSA-N
XLogP11.88
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.08
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine with MolForge

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Related Compounds

US10457654, Example 181
CID 134429674
US10457654, Example 219
CID 134429681
US10457654, Example 231
CID 134429691
US10457654, Example 242
CID 134438285
US11028075, Example 18
CID 139433564
US11028075, Example 6
CID 139433579
US11028075, Example 8
CID 139433612
US11028075, Example 45
CID 139433624
US11028075, Example 42
CID 139433625
US11028075, Example 24
CID 139433699
US11028075, Example 12
CID 139433715
US11028075, Example 15
CID 139433769

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The IUPAC name of (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (CID 161426541) is (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.
What is the SMILES notation for (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The canonical SMILES for (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is CN(C)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.CN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.
What is the InChIKey of (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The InChIKey is VXKWXOCWFGTUEJ-FWGPXTTNSA-N. The full InChI is InChI=1S/2C26H27ClF4N4O2S/c2*1-35(2)24-7-6-17(16-4-3-5-18(10-16)26(29,30)31)11-23(24)34-22-13-21(28)25(12-20(22)27)38(36,37)14-19-8-9-32-15-33-19/h2*3-5,8-10,12-13,15,17,23-24,34H,6-7,11,14H2,1-2H3/t17-,23+,24+;17-,23-,24-/m10/s1.
What are the key properties of (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine has a molecular weight of 1142.08 g/mol, XLogP of 11.88, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 161426541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).