3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C26H16F2N4O3 — CID 72514128

IUPAC3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESN#Cc1cc(C(=O)NN=Cc2ccc(NC(=O)c3cc(F)cc(F)c3)c3ccccc23)ccc1O
InChIInChI=1S/C26H16F2N4O3/c27-19-10-17(11-20(28)12-19)25(34)31-23-7-5-16(21-3-1-2-4-22(21)23)14-30-32-26(35)15-6-8-24(33)18(9-15)13-29/h1-12,14,33H,(H,31,34)(H,32,35)
InChIKeyXRPURRSMVRXNIT-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.71
Rot. Bonds5

About 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514128) has the molecular formula C26H16F2N4O3 and a molecular weight of 470.44 g/mol. Its IUPAC name is 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID72514128
Molecular FormulaC26H16F2N4O3
Molecular Weight470.44 g/mol
Exact Mass470.12
IUPAC Name3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESN#Cc1cc(C(=O)NN=Cc2ccc(NC(=O)c3cc(F)cc(F)c3)c3ccccc23)ccc1O
InChIInChI=1S/C26H16F2N4O3/c27-19-10-17(11-20(28)12-19)25(34)31-23-7-5-16(21-3-1-2-4-22(21)23)14-30-32-26(35)15-6-8-24(33)18(9-15)13-29/h1-12,14,33H,(H,31,34)(H,32,35)
InChIKeyXRPURRSMVRXNIT-UHFFFAOYSA-N
XLogP4.71
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-cyano-N-[[4-(cyclopentanecarbonylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514484
3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 59091935
3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135442286
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 59092015
4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135542439
3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 59091575
N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 67483206
3-[(4-fluorobenzoyl)amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136746485
3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135957362
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
N-[(2-chloro-4-fluorophenyl)methyl]-4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxamide
CID 72514100

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72514128) is 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is N#Cc1cc(C(=O)NN=Cc2ccc(NC(=O)c3cc(F)cc(F)c3)c3ccccc23)ccc1O.
What is the InChIKey of 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is XRPURRSMVRXNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N4O3/c27-19-10-17(11-20(28)12-19)25(34)31-23-7-5-16(21-3-1-2-4-22(21)23)14-30-32-26(35)15-6-8-24(33)18(9-15)13-29/h1-12,14,33H,(H,31,34)(H,32,35).
What are the key properties of 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 470.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).