(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide

C33H39FN2O3 — CID 139317788

About (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide

(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide (PubChem CID 139317788) has the molecular formula C33H39FN2O3 and a molecular weight of 530.68 g/mol. Its IUPAC name is (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 139317788
• Molecular Formula: C33H39FN2O3
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.29
• IUPAC Name: (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
• SMILES: Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(CCCO)cc1
• InChI: InChI=1S/C33H39FN2O3/c1-22-9-5-14-28(34)29(22)32(39)36-19-7-13-27(30(36)24-17-15-23(16-18-24)10-8-20-37)31(38)35-26-12-6-11-25(21-26)33(2,3)4/h5-6,9,11-12,14-18,21,27,30,37H,7-8,10,13,19-20H2,1-4H3,(H,35,38)/t27-,30?/m0/s1
• InChIKey: IPTDCKZXAOLJFY-CEBUJLNPSA-N
• XLogP: 6.59
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide (CID 139317788) is (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(CCCO)cc1.

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

The InChIKey is IPTDCKZXAOLJFY-CEBUJLNPSA-N. The full InChI is InChI=1S/C33H39FN2O3/c1-22-9-5-14-28(34)29(22)32(39)36-19-7-13-27(30(36)24-17-15-23(16-18-24)10-8-20-37)31(38)35-26-12-6-11-25(21-26)33(2,3)4/h5-6,9,11-12,14-18,21,27,30,37H,7-8,10,13,19-20H2,1-4H3,(H,35,38)/t27-,30?/m0/s1.

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

(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 139317788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).