N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C42H38ClF3N4O2 — CID 67005699

About N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67005699) has the molecular formula C42H38ClF3N4O2 and a molecular weight of 723.24 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67005699
• Molecular Formula: C42H38ClF3N4O2
• Molecular Weight: 723.24 g/mol
• Exact Mass: 722.26
• IUPAC Name: N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C42H38ClF3N4O2/c43-37-20-13-32(14-21-37)28-39(41(52)49-26-24-48(25-27-49)29-33-6-2-1-3-7-33)50(30-34-9-16-35(17-10-34)38-8-4-5-23-47-38)40(51)22-15-31-11-18-36(19-12-31)42(44,45)46/h1-23,39H,24-30H2/t39-/m0/s1
• InChIKey: CBSZIQMMWMVTEN-KDXMTYKHSA-N
• XLogP: 8.42
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.24
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67005699) is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is CBSZIQMMWMVTEN-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H38ClF3N4O2/c43-37-20-13-32(14-21-37)28-39(41(52)49-26-24-48(25-27-49)29-33-6-2-1-3-7-33)50(30-34-9-16-35(17-10-34)38-8-4-5-23-47-38)40(51)22-15-31-11-18-36(19-12-31)42(44,45)46/h1-23,39H,24-30H2/t39-/m0/s1.

What are the key properties of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 723.24 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67005699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).