N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C24H22F3N3O3 — CID 46470379

IUPACN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESN#Cc1cc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)ccc1OCC(F)(F)F
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)16-33-21-8-7-20(14-19(21)15-28)29-23(32)18-10-12-30(13-11-18)22(31)9-6-17-4-2-1-3-5-17/h1-9,14,18H,10-13,16H2,(H,29,32)/b9-6+
InChIKeyZUOGEBONAMGJEI-RMKNXTFCSA-N
MW457.45 g/mol
LogP4.39
Rot. Bonds6

About N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 46470379) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID46470379
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESN#Cc1cc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)ccc1OCC(F)(F)F
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)16-33-21-8-7-20(14-19(21)15-28)29-23(32)18-10-12-30(13-11-18)22(31)9-6-17-4-2-1-3-5-17/h1-9,14,18H,10-13,16H2,(H,29,32)/b9-6+
InChIKeyZUOGEBONAMGJEI-RMKNXTFCSA-N
XLogP4.39
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55962270
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46487299
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015275
2-(2-chlorophenyl)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]cyclopropane-1-carboxamide
CID 55711014
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46693006
propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate
CID 26199089
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 98797706
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
N-[6-(2-methoxyethoxy)-3-pyridinyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 43069850
1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 46470379) is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is N#Cc1cc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)ccc1OCC(F)(F)F.
What is the InChIKey of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is ZUOGEBONAMGJEI-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)16-33-21-8-7-20(14-19(21)15-28)29-23(32)18-10-12-30(13-11-18)22(31)9-6-17-4-2-1-3-5-17/h1-9,14,18H,10-13,16H2,(H,29,32)/b9-6+.
What are the key properties of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 46470379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).