(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C24H17ClF3N3O — CID 108858894

IUPAC(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N3O/c25-21-12-11-19(13-20(21)24(26,27)28)31-23(32)18(14-29)15-30-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15,22,30H,(H,31,32)/b18-15-
InChIKeyYQAPICKLEOQBQN-SDXDJHTJSA-N
MW455.87 g/mol
LogP6.08
Rot. Bonds6

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

(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 108858894) has the molecular formula C24H17ClF3N3O and a molecular weight of 455.87 g/mol. Its IUPAC name is (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
PubChem CID108858894
Molecular FormulaC24H17ClF3N3O
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Name(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N3O/c25-21-12-11-19(13-20(21)24(26,27)28)31-23(32)18(14-29)15-30-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15,22,30H,(H,31,32)/b18-15-
InChIKeyYQAPICKLEOQBQN-SDXDJHTJSA-N
XLogP6.08
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 56.08
H-Bond Donors ≤ 52
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)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(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-(4-hydroxyanilino)prop-2-enamide
CID 108858859
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858873
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
N'-benzhydryl-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108507995
(Z)-3-[2-(2-chlorophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859168
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 108858894) is (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is N#C/C(=C/NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is YQAPICKLEOQBQN-SDXDJHTJSA-N. The full InChI is InChI=1S/C24H17ClF3N3O/c25-21-12-11-19(13-20(21)24(26,27)28)31-23(32)18(14-29)15-30-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15,22,30H,(H,31,32)/b18-15-.
What are the key properties of (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 455.87 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108858894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).