6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid

C22H21F3N4O4 — CID 154464991

IUPAC6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid
SMILESCc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3COCCN(C(=O)O)C3)c12
InChIInChI=1S/C22H21F3N4O4/c1-13-4-2-7-17-18(13)29(16-11-28(21(31)32)8-9-33-12-16)20(26-17)27-19(30)14-5-3-6-15(10-14)22(23,24)25/h2-7,10,16H,8-9,11-12H2,1H3,(H,31,32)(H,26,27,30)
InChIKeyFQITWBXATDHNLJ-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.17
Rot. Bonds3

About 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid

6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 154464991) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid
PubChem CID154464991
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid
SMILESCc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3COCCN(C(=O)O)C3)c12
InChIInChI=1S/C22H21F3N4O4/c1-13-4-2-7-17-18(13)29(16-11-28(21(31)32)8-9-33-12-16)20(26-17)27-19(30)14-5-3-6-15(10-14)22(23,24)25/h2-7,10,16H,8-9,11-12H2,1H3,(H,31,32)(H,26,27,30)
InChIKeyFQITWBXATDHNLJ-UHFFFAOYSA-N
XLogP4.17
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid with MolForge

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Related Compounds

N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 154069981
N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223802
N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide
CID 118223942
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688503
N-(2,6-dimorpholin-4-yl-3-pyridinyl)-3-(trifluoromethyl)benzamide
CID 2741373
N-(1-cyclohexyl-5-fluorobenzimidazol-2-yl)-3-(trifluoromethyl)benzamide
CID 138656728
N-[5-(3-oxomorpholin-4-yl)-1-propylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156570667
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide
CID 118223861
N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 144927580

Frequently Asked Questions

What is the IUPAC name of 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid (CID 154464991) is 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid is Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3COCCN(C(=O)O)C3)c12.
What is the InChIKey of 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is FQITWBXATDHNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-13-4-2-7-17-18(13)29(16-11-28(21(31)32)8-9-33-12-16)20(26-17)27-19(30)14-5-3-6-15(10-14)22(23,24)25/h2-7,10,16H,8-9,11-12H2,1H3,(H,31,32)(H,26,27,30).
What are the key properties of 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid?
6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 462.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 154464991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).