(E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C42H44F6N4O2 — CID 59808337

IUPAC(E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-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(Cc3ccc(C(F)(F)F)nc3)CC2)cc1
InChIInChI=1S/C42H44F6N4O2/c1-2-3-5-8-31-11-13-34(14-12-31)30-52(39(53)22-18-32-15-19-36(20-16-32)41(43,44)45)37(27-33-9-6-4-7-10-33)40(54)51-25-23-50(24-26-51)29-35-17-21-38(49-28-35)42(46,47)48/h4,6-7,9-22,28,37H,2-3,5,8,23-27,29-30H2,1H3/b22-18+/t37-/m0/s1
InChIKeyFPPWFIJEIWEIAJ-IVALKULWSA-N
MW750.83 g/mol
LogP8.85
Rot. Bonds14

About (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59808337) has the molecular formula C42H44F6N4O2 and a molecular weight of 750.83 g/mol. Its IUPAC name is (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID59808337
Molecular FormulaC42H44F6N4O2
Molecular Weight750.83 g/mol
Exact Mass750.34
IUPAC Name(E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-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(Cc3ccc(C(F)(F)F)nc3)CC2)cc1
InChIInChI=1S/C42H44F6N4O2/c1-2-3-5-8-31-11-13-34(14-12-31)30-52(39(53)22-18-32-15-19-36(20-16-32)41(43,44)45)37(27-33-9-6-4-7-10-33)40(54)51-25-23-50(24-26-51)29-35-17-21-38(49-28-35)42(46,47)48/h4,6-7,9-22,28,37H,2-3,5,8,23-27,29-30H2,1H3/b22-18+/t37-/m0/s1
InChIKeyFPPWFIJEIWEIAJ-IVALKULWSA-N
XLogP8.85
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.83
LogP ≤ 58.85
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-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

Tak-637
CID 9894349
Jnj-31020028
CID 25134625
(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 464036
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10053205
N-[1-(3-Methylbutyl)piperidin-4-Yl]-N-{4-[methyl(Pyridin-4-Yl)amino]benzyl}-4-Pentylbenzamide
CID 11214849
N-(2-aminophenyl)-4-{5-[(4-isopropylpiperazin-1-yl)methyl]-3-methylpyridin-2-yl}benzamide
CID 11575878
N-(2-aminophenyl)-4-(3-fluoro-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}pyridin-2-yl)benzamide
CID 11590444
N-[4-[4-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
CID 25151875
7-(3,5-Bis-trifluoromethyl-benzyl)-5-P-tolyl-8,9,10,11-tetrahydro-7H-1,7,11A-triaza-cycloocta[B]naphthalene-6,12-dione (atropisomeric mix)
CID 9855000
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 9871891
2-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-4alpha-methyl-12-(4-methylphenyl)-8-aza[1,4]diazepino[1,2-b]isoquinoline-1,7-dione
CID 10144275

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59808337) is (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-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(Cc3ccc(C(F)(F)F)nc3)CC2)cc1.
What is the InChIKey of (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FPPWFIJEIWEIAJ-IVALKULWSA-N. The full InChI is InChI=1S/C42H44F6N4O2/c1-2-3-5-8-31-11-13-34(14-12-31)30-52(39(53)22-18-32-15-19-36(20-16-32)41(43,44)45)37(27-33-9-6-4-7-10-33)40(54)51-25-23-50(24-26-51)29-35-17-21-38(49-28-35)42(46,47)48/h4,6-7,9-22,28,37H,2-3,5,8,23-27,29-30H2,1H3/b22-18+/t37-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 750.83 g/mol, XLogP of 8.85, 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-oxo-3-phenyl-1-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 59808337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).