methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate

C32H38FN3O4 — CID 59404689

About methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 59404689) has the molecular formula C32H38FN3O4 and a molecular weight of 547.67 g/mol. Its IUPAC name is methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
• PubChem CID: 59404689
• Molecular Formula: C32H38FN3O4
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.28
• IUPAC Name: methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
• SMILES: COC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN)cc2)C1
• InChI: InChI=1S/C32H38FN3O4/c1-22-7-3-8-25(19-22)29-27(10-4-11-28(29)33)32(39,16-6-17-35-31(38)40-2)26-9-5-18-36(21-26)30(37)24-14-12-23(20-34)13-15-24/h3-4,7-8,10-15,19,26,39H,5-6,9,16-18,20-21,34H2,1-2H3,(H,35,38)/t26-,32?/m1/s1
• InChIKey: DRIBRMZLTUMGPU-PSPFREQMSA-N
• XLogP: 5.14
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate (CID 59404689) is methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate is COC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN)cc2)C1.

What is the InChIKey of methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The InChIKey is DRIBRMZLTUMGPU-PSPFREQMSA-N. The full InChI is InChI=1S/C32H38FN3O4/c1-22-7-3-8-25(19-22)29-27(10-4-11-28(29)33)32(39,16-6-17-35-31(38)40-2)26-9-5-18-36(21-26)30(37)24-14-12-23(20-34)13-15-24/h3-4,7-8,10-15,19,26,39H,5-6,9,16-18,20-21,34H2,1-2H3,(H,35,38)/t26-,32?/m1/s1.

What are the key properties of methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?

methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 547.67 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59404689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).