N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide

C29H41F3N6O3S — CID 58201042

About N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide

N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide (PubChem CID 58201042) has the molecular formula C29H41F3N6O3S and a molecular weight of 610.75 g/mol. Its IUPAC name is N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 58201042
• Molecular Formula: C29H41F3N6O3S
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.29
• IUPAC Name: N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
• SMILES: C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(NC(=O)C3CCN(C)CC3)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C29H41F3N6O3S/c1-37-14-12-19(13-15-37)27(39)34-21-10-11-23(26(17-21)41-3)35-28-33-18-22(29(30,31)32)24(36-28)16-20-8-6-7-9-25(20)38(2)42(4,5)40/h10-11,17-20,25H,4,6-9,12-16H2,1-3,5H3,(H,34,39)(H,33,35,36)/t20-,25+,42?/m0/s1
• InChIKey: GRZVUKHDJNJNIE-HXHXZELJSA-N
• XLogP: 4.82
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide (CID 58201042) is N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide is C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(NC(=O)C3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide?

The InChIKey is GRZVUKHDJNJNIE-HXHXZELJSA-N. The full InChI is InChI=1S/C29H41F3N6O3S/c1-37-14-12-19(13-15-37)27(39)34-21-10-11-23(26(17-21)41-3)35-28-33-18-22(29(30,31)32)24(36-28)16-20-8-6-7-9-25(20)38(2)42(4,5)40/h10-11,17-20,25H,4,6-9,12-16H2,1-3,5H3,(H,34,39)(H,33,35,36)/t20-,25+,42?/m0/s1.

What are the key properties of N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide?

N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 610.75 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 58201042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).