4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide

C25H19F3N4O2 — CID 162594976

IUPAC4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide
SMILESN#Cc1cccc(/N=C(\C=C(N)C(F)(F)F)C(=O)Nc2cccc(C(O)c3ccccc3)c2)c1
InChIInChI=1S/C25H19F3N4O2/c26-25(27,28)22(30)14-21(31-19-10-4-6-16(12-19)15-29)24(34)32-20-11-5-9-18(13-20)23(33)17-7-2-1-3-8-17/h1-14,23,33H,30H2,(H,32,34)/b22-14?,31-21+
InChIKeyCYQLSYWLDSWIKI-IWPXOVLVSA-N
MW464.45 g/mol
LogP4.76
Rot. Bonds6

About 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide

4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide (PubChem CID 162594976) has the molecular formula C25H19F3N4O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide.

Molecular Properties

Compound Name4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide
PubChem CID162594976
Molecular FormulaC25H19F3N4O2
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Name4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide
SMILESN#Cc1cccc(/N=C(\C=C(N)C(F)(F)F)C(=O)Nc2cccc(C(O)c3ccccc3)c2)c1
InChIInChI=1S/C25H19F3N4O2/c26-25(27,28)22(30)14-21(31-19-10-4-6-16(12-19)15-29)24(34)32-20-11-5-9-18(13-20)23(33)17-7-2-1-3-8-17/h1-14,23,33H,30H2,(H,32,34)/b22-14?,31-21+
InChIKeyCYQLSYWLDSWIKI-IWPXOVLVSA-N
XLogP4.76
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.76
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-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide
CID 162618302
(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-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol
CID 144917091
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
N-[3-[hydroxy(phenyl)methyl]phenyl]prop-2-enamide
CID 139541646
(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
(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144916501
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267169
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide?
The IUPAC name of 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide (CID 162594976) is 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide.
What is the SMILES notation for 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide?
The canonical SMILES for 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide is N#Cc1cccc(/N=C(\C=C(N)C(F)(F)F)C(=O)Nc2cccc(C(O)c3ccccc3)c2)c1.
What is the InChIKey of 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide?
The InChIKey is CYQLSYWLDSWIKI-IWPXOVLVSA-N. The full InChI is InChI=1S/C25H19F3N4O2/c26-25(27,28)22(30)14-21(31-19-10-4-6-16(12-19)15-29)24(34)32-20-11-5-9-18(13-20)23(33)17-7-2-1-3-8-17/h1-14,23,33H,30H2,(H,32,34)/b22-14?,31-21+.
What are the key properties of 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide?
4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide has a molecular weight of 464.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide is sourced from PubChem (CID 162594976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).