N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide

C30H36F7N3O3S — CID 140562606

About N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide (PubChem CID 140562606) has the molecular formula C30H36F7N3O3S and a molecular weight of 651.69 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide
• PubChem CID: 140562606
• Molecular Formula: C30H36F7N3O3S
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.24
• IUPAC Name: N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1C1CC(CC=O)(NS(=O)C(C)(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H36F7N3O3S/c1-18-13-23(31)7-8-24(18)25-17-28(10-12-41,38-44(43)27(3,4)5)9-11-40(25)26(42)39(6)19(2)20-14-21(29(32,33)34)16-22(15-20)30(35,36)37/h7-8,12-16,19,25,38H,9-11,17H2,1-6H3/t19-,25?,28?,44?/m1/s1
• InChIKey: BWCGHRWQFAHZJV-IMFDEESZSA-N
• XLogP: 7.50
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide?

The IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide (CID 140562606) is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide?

The canonical SMILES for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide is Cc1cc(F)ccc1C1CC(CC=O)(NS(=O)C(C)(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide?

The InChIKey is BWCGHRWQFAHZJV-IMFDEESZSA-N. The full InChI is InChI=1S/C30H36F7N3O3S/c1-18-13-23(31)7-8-24(18)25-17-28(10-12-41,38-44(43)27(3,4)5)9-11-40(25)26(42)39(6)19(2)20-14-21(29(32,33)34)16-22(15-20)30(35,36)37/h7-8,12-16,19,25,38H,9-11,17H2,1-6H3/t19-,25?,28?,44?/m1/s1.

What are the key properties of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide?

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide has a molecular weight of 651.69 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(tert-butylsulfinylamino)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxoethyl)piperidine-1-carboxamide is sourced from PubChem (CID 140562606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).