3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide

C25H19F3N4O4 — CID 11081564

IUPAC3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide
SMILESCOc1cc(NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1/C=N/NC(=O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C25H19F3N4O4/c1-36-22-12-20(31-23(34)10-15-3-2-4-19(9-15)25(26,27)28)7-5-17(22)14-30-32-24(35)16-6-8-21(33)18(11-16)13-29/h2-9,11-12,14,33H,10H2,1H3,(H,31,34)(H,32,35)/b30-14+
InChIKeyJPCQGICVJNWEJT-AMVVHIIESA-N
MW496.45 g/mol
LogP4.24
Rot. Bonds7

About 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide

3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide (PubChem CID 11081564) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide
PubChem CID11081564
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide
SMILESCOc1cc(NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1/C=N/NC(=O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C25H19F3N4O4/c1-36-22-12-20(31-23(34)10-15-3-2-4-19(9-15)25(26,27)28)7-5-17(22)14-30-32-24(35)16-6-8-21(33)18(11-16)13-29/h2-9,11-12,14,33H,10H2,1H3,(H,31,34)(H,32,35)/b30-14+
InChIKeyJPCQGICVJNWEJT-AMVVHIIESA-N
XLogP4.24
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 67483206
3-chloro-N-[(E)-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 22999330
N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 136644816
3-chloro-N-[(E)-[4-[(3-cyanobenzoyl)amino]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 22999322
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731
N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 7934876
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 40591844
3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
CID 11826682
N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 126246937
N-methyl-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 8700304
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide (CID 11081564) is 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide is COc1cc(NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1/C=N/NC(=O)c1ccc(O)c(C#N)c1.
What is the InChIKey of 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide?
The InChIKey is JPCQGICVJNWEJT-AMVVHIIESA-N. The full InChI is InChI=1S/C25H19F3N4O4/c1-36-22-12-20(31-23(34)10-15-3-2-4-19(9-15)25(26,27)28)7-5-17(22)14-30-32-24(35)16-6-8-21(33)18(11-16)13-29/h2-9,11-12,14,33H,10H2,1H3,(H,31,34)(H,32,35)/b30-14+.
What are the key properties of 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide?
3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide has a molecular weight of 496.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 11081564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).