methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate

C29H39ClFN3O4 — CID 59620432

About methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 59620432) has the molecular formula C29H39ClFN3O4 and a molecular weight of 548.10 g/mol. Its IUPAC name is methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
• PubChem CID: 59620432
• Molecular Formula: C29H39ClFN3O4
• Molecular Weight: 548.10 g/mol
• Exact Mass: 547.26
• IUPAC Name: methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
• SMILES: CNCCCC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2-c2cc(C)cc(F)c2)C1
• InChI: InChI=1S/C29H39ClFN3O4/c1-20-16-21(18-23(31)17-20)27-24(9-4-10-25(27)30)29(37,12-7-14-33-28(36)38-3)22-8-6-15-34(19-22)26(35)11-5-13-32-2/h4,9-10,16-18,22,32,37H,5-8,11-15,19H2,1-3H3,(H,33,36)/t22-,29+/m1/s1
• InChIKey: BHSJKKSUOHNZRS-MNNSJKJDSA-N
• XLogP: 5.02
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.10
LogP ≤ 5	5.02
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-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (CID 59620432) is methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate is CNCCCC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2-c2cc(C)cc(F)c2)C1.

What is the InChIKey of methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?

The InChIKey is BHSJKKSUOHNZRS-MNNSJKJDSA-N. The full InChI is InChI=1S/C29H39ClFN3O4/c1-20-16-21(18-23(31)17-20)27-24(9-4-10-25(27)30)29(37,12-7-14-33-28(36)38-3)22-8-6-15-34(19-22)26(35)11-5-13-32-2/h4,9-10,16-18,22,32,37H,5-8,11-15,19H2,1-3H3,(H,33,36)/t22-,29+/m1/s1.

What are the key properties of methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?

methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 548.10 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 59620432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).