N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide

C35H42FN3O3 — CID 129074380

About N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide

N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide (PubChem CID 129074380) has the molecular formula C35H42FN3O3 and a molecular weight of 571.74 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
• PubChem CID: 129074380
• Molecular Formula: C35H42FN3O3
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.32
• IUPAC Name: N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
• SMILES: Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCOC2C)cc1
• InChI: InChI=1S/C35H42FN3O3/c1-22-9-6-13-29(36)31(22)34(41)39-19-8-12-28(33(40)38-27-11-7-10-25(21-27)35(3,4)5)32(39)24-14-16-26(17-15-24)37-30-18-20-42-23(30)2/h6-7,9-11,13-17,21,23,28,30,32,37H,8,12,18-20H2,1-5H3,(H,38,40)
• InChIKey: FNJMNBNWIDMMDL-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide (CID 129074380) is N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCOC2C)cc1.

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

The InChIKey is FNJMNBNWIDMMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN3O3/c1-22-9-6-13-29(36)31(22)34(41)39-19-8-12-28(33(40)38-27-11-7-10-25(21-27)35(3,4)5)32(39)24-14-16-26(17-15-24)37-30-18-20-42-23(30)2/h6-7,9-11,13-17,21,23,28,30,32,37H,8,12,18-20H2,1-5H3,(H,38,40).

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

N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide has a molecular weight of 571.74 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 129074380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).