(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;formic acid

C27H29ClF4N4O4S — CID 159363255

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;formic acid

(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;formic acid (PubChem CID 159363255) has the molecular formula C27H29ClF4N4O4S and a molecular weight of 617.07 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;formic acid.

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;formic acid
• PubChem CID: 159363255
• Molecular Formula: C27H29ClF4N4O4S
• Molecular Weight: 617.07 g/mol
• Exact Mass: 616.15
• 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;formic acid
• SMILES: CN(C)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.O=CO
• InChI: InChI=1S/C26H27ClF4N4O2S.CH2O2/c1-35(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;2-1-3/h3-5,8-10,12-13,15,17,23-24,34H,6-7,11,14H2,1-2H3;1H,(H,2,3)/t17-,23+,24+;/m1./s1
• InChIKey: LIULQSKGCQLADD-GRFVZBLOSA-N
• XLogP: 5.64
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.07
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;formic acid?

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;formic acid (CID 159363255) 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;formic acid.

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;formic acid?

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;formic acid 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.O=CO.

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;formic acid?

The InChIKey is LIULQSKGCQLADD-GRFVZBLOSA-N. The full InChI is InChI=1S/C26H27ClF4N4O2S.CH2O2/c1-35(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;2-1-3/h3-5,8-10,12-13,15,17,23-24,34H,6-7,11,14H2,1-2H3;1H,(H,2,3)/t17-,23+,24+;/m1./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;formic acid?

(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;formic acid has a molecular weight of 617.07 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 159363255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).