[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C34H40FN5O4 — CID 11753708

About [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11753708) has the molecular formula C34H40FN5O4 and a molecular weight of 601.72 g/mol. Its IUPAC name is [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 11753708
• Molecular Formula: C34H40FN5O4
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.31
• IUPAC Name: [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: NC(=O)C1CCN(Cc2ccc(C(=O)NCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c(F)c2)CC1
• InChI: InChI=1S/C34H40FN5O4/c35-30-22-24(23-40-17-12-26(13-18-40)32(36)41)10-11-29(30)33(42)37-16-21-39-19-14-27(15-20-39)44-34(43)38-31-9-5-4-8-28(31)25-6-2-1-3-7-25/h1-11,22,26-27H,12-21,23H2,(H2,36,41)(H,37,42)(H,38,43)
• InChIKey: WCHLGDLANYEALO-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11753708) is [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is NC(=O)C1CCN(Cc2ccc(C(=O)NCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c(F)c2)CC1.

What is the InChIKey of [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is WCHLGDLANYEALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O4/c35-30-22-24(23-40-17-12-26(13-18-40)32(36)41)10-11-29(30)33(42)37-16-21-39-19-14-27(15-20-39)44-34(43)38-31-9-5-4-8-28(31)25-6-2-1-3-7-25/h1-11,22,26-27H,12-21,23H2,(H2,36,41)(H,37,42)(H,38,43).

What are the key properties of [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 601.72 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11753708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).