[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C29H32ClF2N3O5 — CID 167455510

About [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate

[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 167455510) has the molecular formula C29H32ClF2N3O5 and a molecular weight of 576.04 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 167455510
• Molecular Formula: C29H32ClF2N3O5
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.20
• IUPAC Name: [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)N[C@H](CO)Cc1ccc[nH]c1=O
• InChI: InChI=1S/C29H32ClF2N3O5/c1-2-3-14-24(27(38)34-23(18-36)16-20-11-8-15-33-26(20)37)35-28(39)40-25(19-9-5-4-6-10-19)29(31,32)21-12-7-13-22(30)17-21/h4-13,15,17,23-25,36H,2-3,14,16,18H2,1H3,(H,33,37)(H,34,38)(H,35,39)/t23-,24-,25?/m0/s1
• InChIKey: FAAUQJDWTZGGOZ-JWDFLIAJSA-N
• XLogP: 4.87
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 167455510) is [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)N[C@H](CO)Cc1ccc[nH]c1=O.

What is the InChIKey of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is FAAUQJDWTZGGOZ-JWDFLIAJSA-N. The full InChI is InChI=1S/C29H32ClF2N3O5/c1-2-3-14-24(27(38)34-23(18-36)16-20-11-8-15-33-26(20)37)35-28(39)40-25(19-9-5-4-6-10-19)29(31,32)21-12-7-13-22(30)17-21/h4-13,15,17,23-25,36H,2-3,14,16,18H2,1H3,(H,33,37)(H,34,38)(H,35,39)/t23-,24-,25?/m0/s1.

What are the key properties of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 576.04 g/mol, XLogP of 4.87, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 167455510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).