3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one

C34H34ClF2N3O2S — CID 142387623

About 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one

3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one (PubChem CID 142387623) has the molecular formula C34H34ClF2N3O2S and a molecular weight of 622.18 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one
• PubChem CID: 142387623
• Molecular Formula: C34H34ClF2N3O2S
• Molecular Weight: 622.18 g/mol
• Exact Mass: 621.20
• IUPAC Name: 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one
• SMILES: O=C(C(NSc1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1)N1CCNCC1
• InChI: InChI=1S/C34H34ClF2N3O2S/c35-28-13-7-24(8-14-28)23-5-11-27(12-6-23)34(36,37)32(33(41)40-19-17-38-18-20-40)39-43-31-16-10-25-21-30(15-9-26(25)22-31)42-29-3-1-2-4-29/h5-16,21-22,29,32,38-39H,1-4,17-20H2
• InChIKey: AQMAKCHCYQLQGW-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.18
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one?

The IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one (CID 142387623) is 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one.

What is the SMILES notation for 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one?

The canonical SMILES for 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one is O=C(C(NSc1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1)N1CCNCC1.

What is the InChIKey of 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one?

The InChIKey is AQMAKCHCYQLQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF2N3O2S/c35-28-13-7-24(8-14-28)23-5-11-27(12-6-23)34(36,37)32(33(41)40-19-17-38-18-20-40)39-43-31-16-10-25-21-30(15-9-26(25)22-31)42-29-3-1-2-4-29/h5-16,21-22,29,32,38-39H,1-4,17-20H2.

What are the key properties of 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one?

3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one has a molecular weight of 622.18 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 142387623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).