N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide

C36H40FN3O — CID 142248904

About N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide

N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide (PubChem CID 142248904) has the molecular formula C36H40FN3O and a molecular weight of 549.73 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide
• PubChem CID: 142248904
• Molecular Formula: C36H40FN3O
• Molecular Weight: 549.73 g/mol
• Exact Mass: 549.32
• IUPAC Name: N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide
• SMILES: CC(C)c1ccc(-c2c(C(=O)Nc3ccc(N4CCN(Cc5cccc(F)c5)CC4)cc3)cccc2C(C)C)cc1
• InChI: InChI=1S/C36H40FN3O/c1-25(2)28-11-13-29(14-12-28)35-33(26(3)4)9-6-10-34(35)36(41)38-31-15-17-32(18-16-31)40-21-19-39(20-22-40)24-27-7-5-8-30(37)23-27/h5-18,23,25-26H,19-22,24H2,1-4H3,(H,38,41)
• InChIKey: MPSPDQGKMBBXTH-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.73
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide?

The IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide (CID 142248904) is N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide.

What is the SMILES notation for N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide?

The canonical SMILES for N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(-c2c(C(=O)Nc3ccc(N4CCN(Cc5cccc(F)c5)CC4)cc3)cccc2C(C)C)cc1.

What is the InChIKey of N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide?

The InChIKey is MPSPDQGKMBBXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O/c1-25(2)28-11-13-29(14-12-28)35-33(26(3)4)9-6-10-34(35)36(41)38-31-15-17-32(18-16-31)40-21-19-39(20-22-40)24-27-7-5-8-30(37)23-27/h5-18,23,25-26H,19-22,24H2,1-4H3,(H,38,41).

What are the key properties of N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide?

N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide has a molecular weight of 549.73 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-propan-2-yl-2-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 142248904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).