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

C35H42FN3O2 — CID 138526895

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

(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 138526895) has the molecular formula C35H42FN3O2 and a molecular weight of 555.74 g/mol. Its IUPAC name is (2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• PubChem CID: 138526895
• Molecular Formula: C35H42FN3O2
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.33
• IUPAC Name: (2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• SMILES: Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CNC2CCC2)cc1
• InChI: InChI=1S/C35H42FN3O2/c1-23-9-5-15-30(36)31(23)34(41)39-20-8-14-29(33(40)38-28-13-6-10-26(21-28)35(2,3)4)32(39)25-18-16-24(17-19-25)22-37-27-11-7-12-27/h5-6,9-10,13,15-19,21,27,29,32,37H,7-8,11-12,14,20,22H2,1-4H3,(H,38,40)/t29?,32-/m0/s1
• InChIKey: ZRNGVYWQQRBITK-VQSVVBPOSA-N
• XLogP: 7.31
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (CID 138526895) is (2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

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

The canonical SMILES for (2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CNC2CCC2)cc1.

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

The InChIKey is ZRNGVYWQQRBITK-VQSVVBPOSA-N. The full InChI is InChI=1S/C35H42FN3O2/c1-23-9-5-15-30(36)31(23)34(41)39-20-8-14-29(33(40)38-28-13-6-10-26(21-28)35(2,3)4)32(39)25-18-16-24(17-19-25)22-37-27-11-7-12-27/h5-6,9-10,13,15-19,21,27,29,32,37H,7-8,11-12,14,20,22H2,1-4H3,(H,38,40)/t29?,32-/m0/s1.

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

(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 555.74 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 138526895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).