(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C28H24ClF3N4O — CID 108858873

IUPAC(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H24ClF3N4O/c29-25-12-11-23(17-24(25)28(30,31)32)34-27(37)22(18-33)19-35-13-15-36(16-14-35)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,19,26H,13-16H2,(H,34,37)/b22-19-
InChIKeyCVJFOAJMVFIZFB-QOCHGBHMSA-N
MW524.97 g/mol
LogP6.11
Rot. Bonds6

About (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 108858873) has the molecular formula C28H24ClF3N4O and a molecular weight of 524.97 g/mol. Its IUPAC name is (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
PubChem CID108858873
Molecular FormulaC28H24ClF3N4O
Molecular Weight524.97 g/mol
Exact Mass524.16
IUPAC Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H24ClF3N4O/c29-25-12-11-23(17-24(25)28(30,31)32)34-27(37)22(18-33)19-35-13-15-36(16-14-35)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,19,26H,13-16H2,(H,34,37)/b22-19-
InChIKeyCVJFOAJMVFIZFB-QOCHGBHMSA-N
XLogP6.11
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.97
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820568
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827279
(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858894
ethyl 4-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108859140
(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108856264
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108821717

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 108858873) is (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is N#C/C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is CVJFOAJMVFIZFB-QOCHGBHMSA-N. The full InChI is InChI=1S/C28H24ClF3N4O/c29-25-12-11-23(17-24(25)28(30,31)32)34-27(37)22(18-33)19-35-13-15-36(16-14-35)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,19,26H,13-16H2,(H,34,37)/b22-19-.
What are the key properties of (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 524.97 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108858873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).