(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C41H38F3N5O2 — CID 67005242

About (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67005242) has the molecular formula C41H38F3N5O2 and a molecular weight of 689.78 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67005242
• Molecular Formula: C41H38F3N5O2
• Molecular Weight: 689.78 g/mol
• Exact Mass: 689.30
• IUPAC Name: (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C\c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccnc2)CC1
• InChI: InChI=1S/C41H38F3N5O2/c42-41(43,44)36-18-13-31(14-19-36)15-20-39(50)49(30-33-11-16-35(17-12-33)37-10-4-5-22-46-37)38(27-32-7-2-1-3-8-32)40(51)48-25-23-47(24-26-48)29-34-9-6-21-45-28-34/h1-22,28,38H,23-27,29-30H2/b20-15-/t38-/m0/s1
• InChIKey: LXXPTOTXGCSLJQ-MIOJJWRVSA-N
• XLogP: 7.16
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.78
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
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 (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67005242) is (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C\c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccnc2)CC1.

What is the InChIKey of (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is LXXPTOTXGCSLJQ-MIOJJWRVSA-N. The full InChI is InChI=1S/C41H38F3N5O2/c42-41(43,44)36-18-13-31(14-19-36)15-20-39(50)49(30-33-11-16-35(17-12-33)37-10-4-5-22-46-37)38(27-32-7-2-1-3-8-32)40(51)48-25-23-47(24-26-48)29-34-9-6-21-45-28-34/h1-22,28,38H,23-27,29-30H2/b20-15-/t38-/m0/s1.

What are the key properties of (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 689.78 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67005242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).