6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide

C24H20F3N5O3 — CID 174786730

IUPAC6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3ccccc3)cc(N(N)C(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H20F3N5O3/c1-35-13-20-30-19-12-15(32(28)23(34)16-9-5-6-10-18(16)24(25,26)27)11-17(21(19)31-20)22(33)29-14-7-3-2-4-8-14/h2-12H,13,28H2,1H3,(H,29,33)(H,30,31)
InChIKeyOQULQNNBSVWIEM-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.50
Rot. Bonds6

About 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide

6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide (PubChem CID 174786730) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide
PubChem CID174786730
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Name6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3ccccc3)cc(N(N)C(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H20F3N5O3/c1-35-13-20-30-19-12-15(32(28)23(34)16-9-5-6-10-18(16)24(25,26)27)11-17(21(19)31-20)22(33)29-14-7-3-2-4-8-14/h2-12H,13,28H2,1H3,(H,29,33)(H,30,31)
InChIKeyOQULQNNBSVWIEM-UHFFFAOYSA-N
XLogP4.50
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide (CID 174786730) is 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide is COCc1nc2c(C(=O)Nc3ccccc3)cc(N(N)C(=O)c3ccccc3C(F)(F)F)cc2[nH]1.
What is the InChIKey of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide?
The InChIKey is OQULQNNBSVWIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-35-13-20-30-19-12-15(32(28)23(34)16-9-5-6-10-18(16)24(25,26)27)11-17(21(19)31-20)22(33)29-14-7-3-2-4-8-14/h2-12H,13,28H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide?
6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 174786730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).