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

C20H21F5N4O2 — CID 139487154

IUPACN-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
SMILESCC1(n2c(NC(=O)CC(C)(C)C(F)(F)F)nc3c(OC(F)F)cc(C#N)cc32)CCC1
InChIInChI=1S/C20H21F5N4O2/c1-18(2,20(23,24)25)9-14(30)27-17-28-15-12(29(17)19(3)5-4-6-19)7-11(10-26)8-13(15)31-16(21)22/h7-8,16H,4-6,9H2,1-3H3,(H,27,28,30)
InChIKeyCZQQIMOEJLHOOC-UHFFFAOYSA-N
MW444.40 g/mol
LogP5.33
Rot. Bonds6

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

N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (PubChem CID 139487154) has the molecular formula C20H21F5N4O2 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
PubChem CID139487154
Molecular FormulaC20H21F5N4O2
Molecular Weight444.40 g/mol
Exact Mass444.16
IUPAC NameN-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
SMILESCC1(n2c(NC(=O)CC(C)(C)C(F)(F)F)nc3c(OC(F)F)cc(C#N)cc32)CCC1
InChIInChI=1S/C20H21F5N4O2/c1-18(2,20(23,24)25)9-14(30)27-17-28-15-12(29(17)19(3)5-4-6-19)7-11(10-26)8-13(15)31-16(21)22/h7-8,16H,4-6,9H2,1-3H3,(H,27,28,30)
InChIKeyCZQQIMOEJLHOOC-UHFFFAOYSA-N
XLogP5.33
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The IUPAC name of N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (CID 139487154) is N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.
What is the SMILES notation for N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The canonical SMILES for N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide is CC1(n2c(NC(=O)CC(C)(C)C(F)(F)F)nc3c(OC(F)F)cc(C#N)cc32)CCC1.
What is the InChIKey of N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The InChIKey is CZQQIMOEJLHOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4O2/c1-18(2,20(23,24)25)9-14(30)27-17-28-15-12(29(17)19(3)5-4-6-19)7-11(10-26)8-13(15)31-16(21)22/h7-8,16H,4-6,9H2,1-3H3,(H,27,28,30).
What are the key properties of N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide has a molecular weight of 444.40 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide is sourced from PubChem (CID 139487154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).