4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide

C25H18ClF3N4O2 — CID 162618302

IUPAC4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide
SMILESN#Cc1cccc(/N=C(\C=C(N)C(F)(F)F)C(=O)Nc2cccc(C(O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C25H18ClF3N4O2/c26-18-9-7-16(8-10-18)23(34)17-4-2-6-20(12-17)33-24(35)21(13-22(31)25(27,28)29)32-19-5-1-3-15(11-19)14-30/h1-13,23,34H,31H2,(H,33,35)/b22-13?,32-21+
InChIKeyQCKVZAPLGXIFNN-AWDRSJIHSA-N
MW498.89 g/mol
LogP5.41
Rot. Bonds6

About 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide

4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide (PubChem CID 162618302) has the molecular formula C25H18ClF3N4O2 and a molecular weight of 498.89 g/mol. Its IUPAC name is 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide.

Molecular Properties

Compound Name4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide
PubChem CID162618302
Molecular FormulaC25H18ClF3N4O2
Molecular Weight498.89 g/mol
Exact Mass498.11
IUPAC Name4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide
SMILESN#Cc1cccc(/N=C(\C=C(N)C(F)(F)F)C(=O)Nc2cccc(C(O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C25H18ClF3N4O2/c26-18-9-7-16(8-10-18)23(34)17-4-2-6-20(12-17)33-24(35)21(13-22(31)25(27,28)29)32-19-5-1-3-15(11-19)14-30/h1-13,23,34H,31H2,(H,33,35)/b22-13?,32-21+
InChIKeyQCKVZAPLGXIFNN-AWDRSJIHSA-N
XLogP5.41
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.89
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide
CID 162594976
(Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
CID 176872913
4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
CID 174092908
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
2-(4-chlorophenyl)-N-(3-cyanophenyl)-3-pyridin-4-ylpropanamide
CID 110296890
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
(2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide
CID 144916856
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol
CID 144917091

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide?
The IUPAC name of 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide (CID 162618302) is 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide.
What is the SMILES notation for 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide?
The canonical SMILES for 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide is N#Cc1cccc(/N=C(\C=C(N)C(F)(F)F)C(=O)Nc2cccc(C(O)c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide?
The InChIKey is QCKVZAPLGXIFNN-AWDRSJIHSA-N. The full InChI is InChI=1S/C25H18ClF3N4O2/c26-18-9-7-16(8-10-18)23(34)17-4-2-6-20(12-17)33-24(35)21(13-22(31)25(27,28)29)32-19-5-1-3-15(11-19)14-30/h1-13,23,34H,31H2,(H,33,35)/b22-13?,32-21+.
What are the key properties of 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide?
4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide has a molecular weight of 498.89 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide is sourced from PubChem (CID 162618302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).