methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide

C29H43F3N6O4S — CID 159092387

About methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide

methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide (PubChem CID 159092387) has the molecular formula C29H43F3N6O4S and a molecular weight of 628.76 g/mol. Its IUPAC name is methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 159092387
• Molecular Formula: C29H43F3N6O4S
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.30
• IUPAC Name: methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
• SMILES: C.COc1cc(NC(=O)C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C28H39F3N6O4S.CH4/c1-36-13-11-18(12-14-36)26(38)33-20-9-10-22(25(16-20)41-3)34-27-32-17-21(28(29,30)31)23(35-27)15-19-7-5-6-8-24(19)37(2)42(4,39)40;/h9-10,16-19,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35);1H4/t19-,24+;/m0./s1
• InChIKey: KCFOMXCMTSFYHA-BROMNNCMSA-N
• XLogP: 5.16
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide (CID 159092387) is methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide.

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

The canonical SMILES for methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide is C.COc1cc(NC(=O)C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.

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

The InChIKey is KCFOMXCMTSFYHA-BROMNNCMSA-N. The full InChI is InChI=1S/C28H39F3N6O4S.CH4/c1-36-13-11-18(12-14-36)26(38)33-20-9-10-22(25(16-20)41-3)34-27-32-17-21(28(29,30)31)23(35-27)15-19-7-5-6-8-24(19)37(2)42(4,39)40;/h9-10,16-19,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35);1H4/t19-,24+;/m0./s1.

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

methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 628.76 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 159092387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).