3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide

C21H22F3N3O2 — CID 118941508

IUPAC3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide
SMILESCc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C21H22F3N3O2/c1-13-5-10-16-17(11-13)27(19(25-16)26-18(28)12-20(2,3)4)14-6-8-15(9-7-14)29-21(22,23)24/h5-11H,12H2,1-4H3,(H,25,26,28)
InChIKeyHBBSOFYHGKYLSR-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.61
Rot. Bonds4

About 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide

3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide (PubChem CID 118941508) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide
PubChem CID118941508
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide
SMILESCc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C21H22F3N3O2/c1-13-5-10-16-17(11-13)27(19(25-16)26-18(28)12-20(2,3)4)14-6-8-15(9-7-14)29-21(22,23)24/h5-11H,12H2,1-4H3,(H,25,26,28)
InChIKeyHBBSOFYHGKYLSR-UHFFFAOYSA-N
XLogP5.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-b]pyridin-2-yl]butanamide
CID 130359669
N-(1-cyclobutyl-6-methylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118941483
N-[5-chloro-3-(3,4-difluorophenyl)-6-methylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide;N-[5-chloro-3-(3,5-difluorophenyl)-6-methylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide;3-hydroxy-3-methyl-N-[5-methyl-3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-b]pyridin-2-yl]butanamide
CID 160549347
N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
CID 90448043
(2S)-N-[3-(4-fluorophenyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-2,3-dimethylbutanamide;N-[5-(2-hydroxypropan-2-yl)-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide;N-[5-(2-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
CID 159237204
N-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-2-yl]-3,3-dimethylbutanamide
CID 66991059
N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 130361608
N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 153432469
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-yl]-2-(1-hydroxycyclobutyl)acetamide
CID 118938158
N-(1-cyclobutyl-6-methylbenzimidazol-2-yl)-3,3-dicyclopropyl-3-hydroxypropanamide
CID 118941503
N-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 167288814
2,6-dichloro-1-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 69245551

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide (CID 118941508) is 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide is Cc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3ccc(OC(F)(F)F)cc3)c2c1.
What is the InChIKey of 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide?
The InChIKey is HBBSOFYHGKYLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-13-5-10-16-17(11-13)27(19(25-16)26-18(28)12-20(2,3)4)14-6-8-15(9-7-14)29-21(22,23)24/h5-11H,12H2,1-4H3,(H,25,26,28).
What are the key properties of 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide?
3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide has a molecular weight of 405.42 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide is sourced from PubChem (CID 118941508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).