4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide

C19H23F4N3O2 — CID 139487161

IUPAC4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCOc1cc(F)c2nc(NC(=O)CC(C)(C)C(F)(F)F)n(C3(C)CCC3)c2c1
InChIInChI=1S/C19H23F4N3O2/c1-17(2,19(21,22)23)10-14(27)24-16-25-15-12(20)8-11(28-4)9-13(15)26(16)18(3)6-5-7-18/h8-9H,5-7,10H2,1-4H3,(H,24,25,27)
InChIKeyLRBRMGPJUDPEQM-UHFFFAOYSA-N
MW401.40 g/mol
LogP5.00
Rot. Bonds5

About 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide

4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 139487161) has the molecular formula C19H23F4N3O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
PubChem CID139487161
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC Name4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCOc1cc(F)c2nc(NC(=O)CC(C)(C)C(F)(F)F)n(C3(C)CCC3)c2c1
InChIInChI=1S/C19H23F4N3O2/c1-17(2,19(21,22)23)10-14(27)24-16-25-15-12(20)8-11(28-4)9-13(15)26(16)18(3)6-5-7-18/h8-9H,5-7,10H2,1-4H3,(H,24,25,27)
InChIKeyLRBRMGPJUDPEQM-UHFFFAOYSA-N
XLogP5.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide (CID 139487161) is 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide is COc1cc(F)c2nc(NC(=O)CC(C)(C)C(F)(F)F)n(C3(C)CCC3)c2c1.
What is the InChIKey of 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is LRBRMGPJUDPEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c1-17(2,19(21,22)23)10-14(27)24-16-25-15-12(20)8-11(28-4)9-13(15)26(16)18(3)6-5-7-18/h8-9H,5-7,10H2,1-4H3,(H,24,25,27).
What are the key properties of 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 401.40 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 139487161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).