methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate

C33H39ClFN3O4 — CID 68516145

About methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 68516145) has the molecular formula C33H39ClFN3O4 and a molecular weight of 596.14 g/mol. Its IUPAC name is methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
• PubChem CID: 68516145
• Molecular Formula: C33H39ClFN3O4
• Molecular Weight: 596.14 g/mol
• Exact Mass: 595.26
• IUPAC Name: methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(CN)cc3F)C2)c1
• InChI: InChI=1S/C33H39ClFN3O4/c1-3-22-8-4-9-24(18-22)30-27(11-5-12-28(30)34)33(41,15-7-16-37-32(40)42-2)25-10-6-17-38(21-25)31(39)26-14-13-23(20-36)19-29(26)35/h4-5,8-9,11-14,18-19,25,41H,3,6-7,10,15-17,20-21,36H2,1-2H3,(H,37,40)
• InChIKey: UFPQXFPUQQXHKG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.14
LogP ≤ 5	6.04
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-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (CID 68516145) is methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(CN)cc3F)C2)c1.

What is the InChIKey of methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The InChIKey is UFPQXFPUQQXHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN3O4/c1-3-22-8-4-9-24(18-22)30-27(11-5-12-28(30)34)33(41,15-7-16-37-32(40)42-2)25-10-6-17-38(21-25)31(39)26-14-13-23(20-36)19-29(26)35/h4-5,8-9,11-14,18-19,25,41H,3,6-7,10,15-17,20-21,36H2,1-2H3,(H,37,40).

What are the key properties of methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 596.14 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 68516145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).