(E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C45H47F3N4O2 — CID 59808362

IUPAC(E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3cc4ccccc4cn3)CC2)cc1
InChIInChI=1S/C45H47F3N4O2/c1-2-3-5-10-34-15-17-37(18-16-34)32-52(43(53)24-21-35-19-22-40(23-20-35)45(46,47)48)42(29-36-11-6-4-7-12-36)44(54)51-27-25-50(26-28-51)33-41-30-38-13-8-9-14-39(38)31-49-41/h4,6-9,11-24,30-31,42H,2-3,5,10,25-29,32-33H2,1H3/b24-21+/t42-/m0/s1
InChIKeyPHUZMVMANAPBMY-PBCLKEJGSA-N
MW732.89 g/mol
LogP8.98
Rot. Bonds14

About (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59808362) has the molecular formula C45H47F3N4O2 and a molecular weight of 732.89 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID59808362
Molecular FormulaC45H47F3N4O2
Molecular Weight732.89 g/mol
Exact Mass732.37
IUPAC Name(E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3cc4ccccc4cn3)CC2)cc1
InChIInChI=1S/C45H47F3N4O2/c1-2-3-5-10-34-15-17-37(18-16-34)32-52(43(53)24-21-35-19-22-40(23-20-35)45(46,47)48)42(29-36-11-6-4-7-12-36)44(54)51-27-25-50(26-28-51)33-41-30-38-13-8-9-14-39(38)31-49-41/h4,6-9,11-24,30-31,42H,2-3,5,10,25-29,32-33H2,1H3/b24-21+/t42-/m0/s1
InChIKeyPHUZMVMANAPBMY-PBCLKEJGSA-N
XLogP8.98
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.89
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59808362) is (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3cc4ccccc4cn3)CC2)cc1.
What is the InChIKey of (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PHUZMVMANAPBMY-PBCLKEJGSA-N. The full InChI is InChI=1S/C45H47F3N4O2/c1-2-3-5-10-34-15-17-37(18-16-34)32-52(43(53)24-21-35-19-22-40(23-20-35)45(46,47)48)42(29-36-11-6-4-7-12-36)44(54)51-27-25-50(26-28-51)33-41-30-38-13-8-9-14-39(38)31-49-41/h4,6-9,11-24,30-31,42H,2-3,5,10,25-29,32-33H2,1H3/b24-21+/t42-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 732.89 g/mol, XLogP of 8.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 59808362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).