N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C43H45F3N4O2 — CID 90779079

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

N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90779079) has the molecular formula C43H45F3N4O2 and a molecular weight of 706.85 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 90779079
• Molecular Formula: C43H45F3N4O2
• Molecular Weight: 706.85 g/mol
• Exact Mass: 706.35
• IUPAC Name: N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: [C-]#[N+]c1ccc(C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(Cc2ccc(CCCCC)cc2)C(=O)C=Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C43H45F3N4O2/c1-3-4-6-9-33-12-14-37(15-13-33)32-50(41(51)25-20-34-16-21-38(22-17-34)43(44,45)46)40(30-35-18-23-39(47-2)24-19-35)42(52)49-28-26-48(27-29-49)31-36-10-7-5-8-11-36/h5,7-8,10-25,40H,3-4,6,9,26-32H2,1H3/t40-/m0/s1
• InChIKey: KPVJKHGJXPKNAW-FAIXQHPJSA-N
• XLogP: 8.99
• TPSA: 48.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.85
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 90779079) is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is [C-]#[N+]c1ccc(C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(Cc2ccc(CCCCC)cc2)C(=O)C=Cc2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is KPVJKHGJXPKNAW-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H45F3N4O2/c1-3-4-6-9-33-12-14-37(15-13-33)32-50(41(51)25-20-34-16-21-38(22-17-34)43(44,45)46)40(30-35-18-23-39(47-2)24-19-35)42(52)49-28-26-48(27-29-49)31-36-10-7-5-8-11-36/h5,7-8,10-25,40H,3-4,6,9,26-32H2,1H3/t40-/m0/s1.

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

N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 706.85 g/mol, XLogP of 8.99, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90779079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).