(2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide

C37H43F4N3O2 — CID 70826890

About (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide

(2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide (PubChem CID 70826890) has the molecular formula C37H43F4N3O2 and a molecular weight of 637.76 g/mol. Its IUPAC name is (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 70826890
• Molecular Formula: C37H43F4N3O2
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.33
• IUPAC Name: (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide
• SMILES: Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CCN2CCCC2C(F)(F)F)cc1
• InChI: InChI=1S/C37H43F4N3O2/c1-24-9-5-13-30(38)32(24)35(46)44-21-7-12-29(34(45)42-28-11-6-10-27(23-28)36(2,3)4)33(44)26-17-15-25(16-18-26)19-22-43-20-8-14-31(43)37(39,40)41/h5-6,9-11,13,15-18,23,29,31,33H,7-8,12,14,19-22H2,1-4H3,(H,42,45)/t29-,31?,33-/m0/s1
• InChIKey: APXOPRDQPPCDRY-FMVGUACGSA-N
• XLogP: 8.23
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide?

The IUPAC name of (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide (CID 70826890) is (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CCN2CCCC2C(F)(F)F)cc1.

What is the InChIKey of (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide?

The InChIKey is APXOPRDQPPCDRY-FMVGUACGSA-N. The full InChI is InChI=1S/C37H43F4N3O2/c1-24-9-5-13-30(38)32(24)35(46)44-21-7-12-29(34(45)42-28-11-6-10-27(23-28)36(2,3)4)33(44)26-17-15-25(16-18-26)19-22-43-20-8-14-31(43)37(39,40)41/h5-6,9-11,13,15-18,23,29,31,33H,7-8,12,14,19-22H2,1-4H3,(H,42,45)/t29-,31?,33-/m0/s1.

What are the key properties of (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide?

(2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide has a molecular weight of 637.76 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 70826890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).