(E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide

C31H27ClFN3O3 — CID 43913976

About (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 43913976) has the molecular formula C31H27ClFN3O3 and a molecular weight of 544.03 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 43913976
• Molecular Formula: C31H27ClFN3O3
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.17
• IUPAC Name: (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(F)cc4)o3)cc2Cl)CC1
• InChI: InChI=1S/C31H27ClFN3O3/c1-21-4-2-3-5-26(21)31(38)36-18-16-35(17-19-36)28-13-10-24(20-27(28)32)34-30(37)15-12-25-11-14-29(39-25)22-6-8-23(33)9-7-22/h2-15,20H,16-19H2,1H3,(H,34,37)/b15-12+
• InChIKey: KSGWFPSALIZPQK-NTCAYCPXSA-N
• XLogP: 6.66
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide (CID 43913976) is (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(F)cc4)o3)cc2Cl)CC1.

What is the InChIKey of (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is KSGWFPSALIZPQK-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H27ClFN3O3/c1-21-4-2-3-5-26(21)31(38)36-18-16-35(17-19-36)28-13-10-24(20-27(28)32)34-30(37)15-12-25-11-14-29(39-25)22-6-8-23(33)9-7-22/h2-15,20H,16-19H2,1H3,(H,34,37)/b15-12+.

What are the key properties of (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 544.03 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 43913976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).