methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate

C31H42FN3O4 — CID 24758129

About methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate (PubChem CID 24758129) has the molecular formula C31H42FN3O4 and a molecular weight of 539.69 g/mol. Its IUPAC name is methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
• PubChem CID: 24758129
• Molecular Formula: C31H42FN3O4
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.32
• IUPAC Name: methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
• SMILES: CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCCCN3)C2)c1
• InChI: InChI=1S/C31H42FN3O4/c1-3-22-10-6-11-23(20-22)28-25(13-7-14-26(28)32)31(38,16-9-18-34-30(37)39-2)24-12-8-19-35(21-24)29(36)27-15-4-5-17-33-27/h6-7,10-11,13-14,20,24,27,33,38H,3-5,8-9,12,15-19,21H2,1-2H3,(H,34,37)/t24-,27?,31+/m1/s1
• InChIKey: NNNYDXFUCSKCOO-MGVVVVGMSA-N
• XLogP: 4.76
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	4.76
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-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate (CID 24758129) is methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCCCN3)C2)c1.

What is the InChIKey of methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate?

The InChIKey is NNNYDXFUCSKCOO-MGVVVVGMSA-N. The full InChI is InChI=1S/C31H42FN3O4/c1-3-22-10-6-11-23(20-22)28-25(13-7-14-26(28)32)31(38,16-9-18-34-30(37)39-2)24-12-8-19-35(21-24)29(36)27-15-4-5-17-33-27/h6-7,10-11,13-14,20,24,27,33,38H,3-5,8-9,12,15-19,21H2,1-2H3,(H,34,37)/t24-,27?,31+/m1/s1.

What are the key properties of methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate?

methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate has a molecular weight of 539.69 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 24758129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).