(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

C29H33F7N2O3S — CID 11578142

About (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 11578142) has the molecular formula C29H33F7N2O3S and a molecular weight of 622.65 g/mol. Its IUPAC name is (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
• PubChem CID: 11578142
• Molecular Formula: C29H33F7N2O3S
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.21
• IUPAC Name: (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1CN(C2CCS(=O)(=O)CC2)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F7N2O3S/c1-17-12-22(30)4-5-24(17)26-16-38(23-7-10-42(40,41)11-8-23)9-6-25(26)27(39)37(3)18(2)19-13-20(28(31,32)33)15-21(14-19)29(34,35)36/h4-5,12-15,18,23,25-26H,6-11,16H2,1-3H3/t18-,25-,26+/m0/s1
• InChIKey: IJVJDQYOCOGZAR-LGIRGXTLSA-N
• XLogP: 6.37
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?

The IUPAC name of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (CID 11578142) is (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?

The canonical SMILES for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@H]1CN(C2CCS(=O)(=O)CC2)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?

The InChIKey is IJVJDQYOCOGZAR-LGIRGXTLSA-N. The full InChI is InChI=1S/C29H33F7N2O3S/c1-17-12-22(30)4-5-24(17)26-16-38(23-7-10-42(40,41)11-8-23)9-6-25(26)27(39)37(3)18(2)19-13-20(28(31,32)33)15-21(14-19)29(34,35)36/h4-5,12-15,18,23,25-26H,6-11,16H2,1-3H3/t18-,25-,26+/m0/s1.

What are the key properties of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?

(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 622.65 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 11578142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).