(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide

C36H42F3N3O2 — CID 121382017

About (2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide

(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 121382017) has the molecular formula C36H42F3N3O2 and a molecular weight of 605.75 g/mol. Its IUPAC name is (2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 121382017
• Molecular Formula: C36H42F3N3O2
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.32
• IUPAC Name: (2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
• SMILES: Cc1ccccc1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CN2CCC[C@@H]2C(F)(F)F)cc1
• InChI: InChI=1S/C36H42F3N3O2/c1-24-10-5-6-13-29(24)34(44)42-21-8-14-30(33(43)40-28-12-7-11-27(22-28)35(2,3)4)32(42)26-18-16-25(17-19-26)23-41-20-9-15-31(41)36(37,38)39/h5-7,10-13,16-19,22,30-32H,8-9,14-15,20-21,23H2,1-4H3,(H,40,43)/t30?,31-,32+/m1/s1
• InChIKey: PLJAVNLPJRDJFM-RENFASQQSA-N
• XLogP: 8.05
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 121382017) is (2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for (2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide is Cc1ccccc1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CN2CCC[C@@H]2C(F)(F)F)cc1.

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

The InChIKey is PLJAVNLPJRDJFM-RENFASQQSA-N. The full InChI is InChI=1S/C36H42F3N3O2/c1-24-10-5-6-13-29(24)34(44)42-21-8-14-30(33(43)40-28-12-7-11-27(22-28)35(2,3)4)32(42)26-18-16-25(17-19-26)23-41-20-9-15-31(41)36(37,38)39/h5-7,10-13,16-19,22,30-32H,8-9,14-15,20-21,23H2,1-4H3,(H,40,43)/t30?,31-,32+/m1/s1.

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

(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 605.75 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 121382017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).