(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile

C23H22F3N3O — CID 108838035

IUPAC(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#C/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)20-7-4-8-21(14-20)28-16-19(15-27)22(30)29-11-9-18(10-12-29)13-17-5-2-1-3-6-17/h1-8,14,16,18,28H,9-13H2/b19-16-
InChIKeyHGRPGGCAERYAJI-MNDPQUGUSA-N
MW413.44 g/mol
LogP5.01
Rot. Bonds5

About (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 108838035) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID108838035
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#C/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)20-7-4-8-21(14-20)28-16-19(15-27)22(30)29-11-9-18(10-12-29)13-17-5-2-1-3-6-17/h1-8,14,16,18,28H,9-13H2/b19-16-
InChIKeyHGRPGGCAERYAJI-MNDPQUGUSA-N
XLogP5.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108862166
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108838311
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,5-difluoroanilino)prop-2-enenitrile
CID 108838324
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-phenoxyanilino)prop-2-enenitrile
CID 108838098
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108838317
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
CID 108838150
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676
N-[2-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108838268
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile
CID 108838006
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (CID 108838035) is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is N#C/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is HGRPGGCAERYAJI-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)20-7-4-8-21(14-20)28-16-19(15-27)22(30)29-11-9-18(10-12-29)13-17-5-2-1-3-6-17/h1-8,14,16,18,28H,9-13H2/b19-16-.
What are the key properties of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 413.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 108838035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).