N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

C20H14F3N3O5 — CID 134150768

IUPACN-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13N3O3.C2HF3O2/c1-10-6-17(22)24-16-8-12(3-4-13(10)16)21-18(23)11-2-5-14-15(7-11)20-9-19-14;3-2(4,5)1(6)7/h2-9H,1H3,(H,19,20)(H,21,23);(H,6,7)
InChIKeyQIZHXBHVZSMIHQ-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.86
Rot. Bonds2

About N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134150768) has the molecular formula C20H14F3N3O5 and a molecular weight of 433.34 g/mol. Its IUPAC name is N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134150768
Molecular FormulaC20H14F3N3O5
Molecular Weight433.34 g/mol
Exact Mass433.09
IUPAC NameN-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13N3O3.C2HF3O2/c1-10-6-17(22)24-16-8-12(3-4-13(10)16)21-18(23)11-2-5-14-15(7-11)20-9-19-14;3-2(4,5)1(6)7/h2-9H,1H3,(H,19,20)(H,21,23);(H,6,7)
InChIKeyQIZHXBHVZSMIHQ-UHFFFAOYSA-N
XLogP3.86
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 134150768) is N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(=O)oc2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QIZHXBHVZSMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3.C2HF3O2/c1-10-6-17(22)24-16-8-12(3-4-13(10)16)21-18(23)11-2-5-14-15(7-11)20-9-19-14;3-2(4,5)1(6)7/h2-9H,1H3,(H,19,20)(H,21,23);(H,6,7).
What are the key properties of N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.34 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134150768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).