1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile

C40H42F3N3O4 — CID 155731662

IUPAC1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile
SMILESCC/C=C(/C=C(/C(=O)N1CCCCC1)c1cc(OCc2ccc(OC(F)(F)F)cc2)ccc1C)C(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C40H42F3N3O4/c1-3-10-31(37(47)46-23-19-39(28-44,20-24-46)32-11-6-4-7-12-32)25-36(38(48)45-21-8-5-9-22-45)35-26-34(16-13-29(35)2)49-27-30-14-17-33(18-15-30)50-40(41,42)43/h4,6-7,10-18,25-26H,3,5,8-9,19-24,27H2,1-2H3/b31-10-,36-25+
InChIKeyXTTOLTSLKLHPIO-LVXGJBDBSA-N
MW685.79 g/mol
LogP8.29
Rot. Bonds10

About 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile

1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 155731662) has the molecular formula C40H42F3N3O4 and a molecular weight of 685.79 g/mol. Its IUPAC name is 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID155731662
Molecular FormulaC40H42F3N3O4
Molecular Weight685.79 g/mol
Exact Mass685.31
IUPAC Name1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile
SMILESCC/C=C(/C=C(/C(=O)N1CCCCC1)c1cc(OCc2ccc(OC(F)(F)F)cc2)ccc1C)C(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C40H42F3N3O4/c1-3-10-31(37(47)46-23-19-39(28-44,20-24-46)32-11-6-4-7-12-32)25-36(38(48)45-21-8-5-9-22-45)35-26-34(16-13-29(35)2)49-27-30-14-17-33(18-15-30)50-40(41,42)43/h4,6-7,10-18,25-26H,3,5,8-9,19-24,27H2,1-2H3/b31-10-,36-25+
InChIKeyXTTOLTSLKLHPIO-LVXGJBDBSA-N
XLogP8.29
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile (CID 155731662) is 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile is CC/C=C(/C=C(/C(=O)N1CCCCC1)c1cc(OCc2ccc(OC(F)(F)F)cc2)ccc1C)C(=O)N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is XTTOLTSLKLHPIO-LVXGJBDBSA-N. The full InChI is InChI=1S/C40H42F3N3O4/c1-3-10-31(37(47)46-23-19-39(28-44,20-24-46)32-11-6-4-7-12-32)25-36(38(48)45-21-8-5-9-22-45)35-26-34(16-13-29(35)2)49-27-30-14-17-33(18-15-30)50-40(41,42)43/h4,6-7,10-18,25-26H,3,5,8-9,19-24,27H2,1-2H3/b31-10-,36-25+.
What are the key properties of 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile?
1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 685.79 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 155731662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).