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

C40H44F3N3O3 — CID 59808261

IUPAC(E)-N-[(2S)-1-[4-(furan-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(Cc3ccoc3)CC2)cc1
InChIInChI=1S/C40H44F3N3O3/c1-2-3-5-8-31-11-13-34(14-12-31)29-46(38(47)20-17-32-15-18-36(19-16-32)40(41,42)43)37(27-33-9-6-4-7-10-33)39(48)45-24-22-44(23-25-45)28-35-21-26-49-30-35/h4,6-7,9-21,26,30,37H,2-3,5,8,22-25,27-29H2,1H3/b20-17+/t37-/m0/s1
InChIKeyASXDTANWMKIUBH-UZIBYKPGSA-N
MW671.80 g/mol
LogP8.03
Rot. Bonds14

About (E)-N-[(2S)-1-[4-(furan-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-(furan-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59808261) has the molecular formula C40H44F3N3O3 and a molecular weight of 671.80 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[4-(furan-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-(furan-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID59808261
Molecular FormulaC40H44F3N3O3
Molecular Weight671.80 g/mol
Exact Mass671.33
IUPAC Name(E)-N-[(2S)-1-[4-(furan-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(Cc3ccoc3)CC2)cc1
InChIInChI=1S/C40H44F3N3O3/c1-2-3-5-8-31-11-13-34(14-12-31)29-46(38(47)20-17-32-15-18-36(19-16-32)40(41,42)43)37(27-33-9-6-4-7-10-33)39(48)45-24-22-44(23-25-45)28-35-21-26-49-30-35/h4,6-7,9-21,26,30,37H,2-3,5,8,22-25,27-29H2,1H3/b20-17+/t37-/m0/s1
InChIKeyASXDTANWMKIUBH-UZIBYKPGSA-N
XLogP8.03
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 58.03
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[4-(furan-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-(furan-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59808261) is (E)-N-[(2S)-1-[4-(furan-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-(furan-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-(furan-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(Cc3ccoc3)CC2)cc1.
What is the InChIKey of (E)-N-[(2S)-1-[4-(furan-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 ASXDTANWMKIUBH-UZIBYKPGSA-N. The full InChI is InChI=1S/C40H44F3N3O3/c1-2-3-5-8-31-11-13-34(14-12-31)29-46(38(47)20-17-32-15-18-36(19-16-32)40(41,42)43)37(27-33-9-6-4-7-10-33)39(48)45-24-22-44(23-25-45)28-35-21-26-49-30-35/h4,6-7,9-21,26,30,37H,2-3,5,8,22-25,27-29H2,1H3/b20-17+/t37-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[4-(furan-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-(furan-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 671.80 g/mol, XLogP of 8.03, 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-(furan-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 59808261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).