(3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide

C27H29F7N2O2S — CID 87664975

About (3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide

(3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide (PubChem CID 87664975) has the molecular formula C27H29F7N2O2S and a molecular weight of 578.59 g/mol. Its IUPAC name is (3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide
• PubChem CID: 87664975
• Molecular Formula: C27H29F7N2O2S
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.18
• IUPAC Name: (3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1CN(C2CS(=O)C2)CC[C@@H]1C(=O)NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F7N2O2S/c1-16-9-20(28)4-5-22(16)24-13-36(21-14-39(38)15-21)8-6-23(24)25(37)35-7-2-3-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h4-5,9-12,21,23-24H,2-3,6-8,13-15H2,1H3,(H,35,37)/t21?,23-,24+,39?/m0/s1
• InChIKey: LAARIOARINISIR-RSYZFYFRSA-N
• XLogP: 5.46
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide (CID 87664975) is (3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide.

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

The canonical SMILES for (3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide is Cc1cc(F)ccc1[C@H]1CN(C2CS(=O)C2)CC[C@@H]1C(=O)NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is LAARIOARINISIR-RSYZFYFRSA-N. The full InChI is InChI=1S/C27H29F7N2O2S/c1-16-9-20(28)4-5-22(16)24-13-36(21-14-39(38)15-21)8-6-23(24)25(37)35-7-2-3-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h4-5,9-12,21,23-24H,2-3,6-8,13-15H2,1H3,(H,35,37)/t21?,23-,24+,39?/m0/s1.

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

(3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide has a molecular weight of 578.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-(4-fluoro-2-methylphenyl)-1-(1-oxothietan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 87664975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).