N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

C27H25Br2Cl2N3O2 — CID 3944029

About N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 3944029) has the molecular formula C27H25Br2Cl2N3O2 and a molecular weight of 654.23 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 3944029
• Molecular Formula: C27H25Br2Cl2N3O2
• Molecular Weight: 654.23 g/mol
• Exact Mass: 650.97
• IUPAC Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
• SMILES: COc1c(Br)cc(Br)cc1C=CC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
• InChI: InChI=1S/C27H25Br2Cl2N3O2/c1-36-27-18(14-20(28)15-22(27)29)6-9-26(35)32-21-7-8-25(24(31)16-21)34-12-10-33(11-13-34)17-19-4-2-3-5-23(19)30/h2-9,14-16H,10-13,17H2,1H3,(H,32,35)
• InChIKey: BBDKFCVJFADBGF-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.23
LogP ≤ 5	7.50
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 N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 3944029) is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is COc1c(Br)cc(Br)cc1C=CC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The InChIKey is BBDKFCVJFADBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br2Cl2N3O2/c1-36-27-18(14-20(28)15-22(27)29)6-9-26(35)32-21-7-8-25(24(31)16-21)34-12-10-33(11-13-34)17-19-4-2-3-5-23(19)30/h2-9,14-16H,10-13,17H2,1H3,(H,32,35).

What are the key properties of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 654.23 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3944029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).