2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide

C36H36ClF2N3O4 — CID 58523123

About 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide (PubChem CID 58523123) has the molecular formula C36H36ClF2N3O4 and a molecular weight of 648.15 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
• PubChem CID: 58523123
• Molecular Formula: C36H36ClF2N3O4
• Molecular Weight: 648.15 g/mol
• Exact Mass: 647.24
• IUPAC Name: 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
• SMILES: O=C(CN1CCN(Cc2c(F)cccc2Cl)CC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H36ClF2N3O4/c37-32-7-4-8-33(39)31(32)22-41-17-19-42(20-18-41)23-36(44)40-34(25-45-24-27-5-2-1-3-6-27)35(43)21-26-9-13-29(14-10-26)46-30-15-11-28(38)12-16-30/h1-16,34H,17-25H2,(H,40,44)/t34-/m0/s1
• InChIKey: HVBLOZUFWNHABD-UMSFTDKQSA-N
• XLogP: 6.04
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.15
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?

The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide (CID 58523123) is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?

The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide is O=C(CN1CCN(Cc2c(F)cccc2Cl)CC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.

What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?

The InChIKey is HVBLOZUFWNHABD-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H36ClF2N3O4/c37-32-7-4-8-33(39)31(32)22-41-17-19-42(20-18-41)23-36(44)40-34(25-45-24-27-5-2-1-3-6-27)35(43)21-26-9-13-29(14-10-26)46-30-15-11-28(38)12-16-30/h1-16,34H,17-25H2,(H,40,44)/t34-/m0/s1.

What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide has a molecular weight of 648.15 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide is sourced from PubChem (CID 58523123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).