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

C39H37F3N6O2 — CID 91325154

About N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-2-yl)-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-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 91325154) has the molecular formula C39H37F3N6O2 and a molecular weight of 678.76 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-2-yl)-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-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 91325154
• Molecular Formula: C39H37F3N6O2
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.29
• IUPAC Name: N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ncc[nH]1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C39H37F3N6O2/c40-39(41,42)33-16-11-29(12-17-33)13-18-37(49)48(28-31-9-14-32(15-10-31)34-8-4-5-19-43-34)35(26-36-44-20-21-45-36)38(50)47-24-22-46(23-25-47)27-30-6-2-1-3-7-30/h1-21,35H,22-28H2,(H,44,45)/t35-/m0/s1
• InChIKey: PFNVPIHBFIKLDO-DHUJRADRSA-N
• XLogP: 6.49
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1H-imidazol-2-yl)-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-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 91325154) is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-2-yl)-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-(1H-imidazol-2-yl)-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-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ncc[nH]1)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-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is PFNVPIHBFIKLDO-DHUJRADRSA-N. The full InChI is InChI=1S/C39H37F3N6O2/c40-39(41,42)33-16-11-29(12-17-33)13-18-37(49)48(28-31-9-14-32(15-10-31)34-8-4-5-19-43-34)35(26-36-44-20-21-45-36)38(50)47-24-22-46(23-25-47)27-30-6-2-1-3-7-30/h1-21,35H,22-28H2,(H,44,45)/t35-/m0/s1.

What are the key properties of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-2-yl)-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-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 678.76 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 91325154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).