CID 90243742

C25H19BClFN4O2 — CID 90243742

IUPAC—
SMILES[B]Cc1nc2c(C(=O)Nc3cccc(C=C)c3C)cc(NC(=O)c3ccc(F)cc3Cl)cc2[nH]1
InChIInChI=1S/C25H19BClFN4O2/c1-3-14-5-4-6-20(13(14)2)31-25(34)18-10-16(11-21-23(18)32-22(12-26)30-21)29-24(33)17-8-7-15(28)9-19(17)27/h3-11H,1,12H2,2H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyLLBPOBSVDZAZSH-UHFFFAOYSA-N
MW472.72 g/mol
LogP5.48
Rot. Bonds6

About CID 90243742

CID 90243742 (PubChem CID 90243742) has the molecular formula C25H19BClFN4O2 and a molecular weight of 472.72 g/mol.

Molecular Properties

Compound NameCID 90243742
PubChem CID90243742
Molecular FormulaC25H19BClFN4O2
Molecular Weight472.72 g/mol
Exact Mass472.13
IUPAC Name—
SMILES[B]Cc1nc2c(C(=O)Nc3cccc(C=C)c3C)cc(NC(=O)c3ccc(F)cc3Cl)cc2[nH]1
InChIInChI=1S/C25H19BClFN4O2/c1-3-14-5-4-6-20(13(14)2)31-25(34)18-10-16(11-21-23(18)32-22(12-26)30-21)29-24(33)17-8-7-15(28)9-19(17)27/h3-11H,1,12H2,2H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyLLBPOBSVDZAZSH-UHFFFAOYSA-N
XLogP5.48
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-chloro-2-methylphenyl)-6-[(2,5-dichlorobenzoyl)amino]-1H-benzimidazole-4-carboxamide
CID 90230053
N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 157186053
N-(3-benzamido-2-methylphenyl)-2-chloro-4-fluorobenzamide
CID 55900045
6-[[2,5-bis(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide;hydrochloride
CID 71532204
6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
CID 71267459
N-(3-chloro-2-methylphenyl)-2-cyclopropyl-6-[(2,5-dichlorobenzoyl)amino]-1H-benzimidazole-4-carboxamide
CID 90229295
2-chloro-4-fluoro-N-naphthalen-1-ylbenzamide
CID 26087324
2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 90229480
N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229338
2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90314116
6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
CID 71267501
N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229528

Frequently Asked Questions

What is the IUPAC name of CID 90243742?
The IUPAC name of CID 90243742 (CID 90243742) is not available.
What is the SMILES notation for CID 90243742?
The canonical SMILES for CID 90243742 is [B]Cc1nc2c(C(=O)Nc3cccc(C=C)c3C)cc(NC(=O)c3ccc(F)cc3Cl)cc2[nH]1.
What is the InChIKey of CID 90243742?
The InChIKey is LLBPOBSVDZAZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BClFN4O2/c1-3-14-5-4-6-20(13(14)2)31-25(34)18-10-16(11-21-23(18)32-22(12-26)30-21)29-24(33)17-8-7-15(28)9-19(17)27/h3-11H,1,12H2,2H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of CID 90243742?
CID 90243742 has a molecular weight of 472.72 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90243742 is sourced from PubChem (CID 90243742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).