(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide

C35H42FN3O2 — CID 121382004

About (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide

(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 121382004) has the molecular formula C35H42FN3O2 and a molecular weight of 555.74 g/mol. Its IUPAC name is (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 121382004
• Molecular Formula: C35H42FN3O2
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.33
• IUPAC Name: (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
• SMILES: Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CN2CCCC2)cc1
• InChI: InChI=1S/C35H42FN3O2/c1-24-10-7-14-30(36)31(24)34(41)39-21-9-13-29(33(40)37-28-12-8-11-27(22-28)35(2,3)4)32(39)26-17-15-25(16-18-26)23-38-19-5-6-20-38/h7-8,10-12,14-18,22,29,32H,5-6,9,13,19-21,23H2,1-4H3,(H,37,40)/t29?,32-/m0/s1
• InChIKey: VKRWVWUYQZVYMG-VQSVVBPOSA-N
• XLogP: 7.26
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.26
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-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide (CID 121382004) is (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for (2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CN2CCCC2)cc1.

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

The InChIKey is VKRWVWUYQZVYMG-VQSVVBPOSA-N. The full InChI is InChI=1S/C35H42FN3O2/c1-24-10-7-14-30(36)31(24)34(41)39-21-9-13-29(33(40)37-28-12-8-11-27(22-28)35(2,3)4)32(39)26-17-15-25(16-18-26)23-38-19-5-6-20-38/h7-8,10-12,14-18,22,29,32H,5-6,9,13,19-21,23H2,1-4H3,(H,37,40)/t29?,32-/m0/s1.

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

(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 555.74 g/mol, XLogP of 7.26, 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-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 121382004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).