4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one

C30H24F6N6O2 — CID 118215046

IUPAC4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1CC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC(C)N1C(=O)c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C30H24F6N6O2/c1-15-10-19(41-27-23(38-29(41)44)8-7-21(31)26(27)33)11-16(2)40(15)28(43)24-13-25(17-4-3-9-37-14-17)42(39-24)18-5-6-20(22(32)12-18)30(34,35)36/h3-9,12-16,19H,10-11H2,1-2H3,(H,38,44)
InChIKeyNDCXDJCICRHEGR-UHFFFAOYSA-N
MW614.55 g/mol
LogP6.27
Rot. Bonds4

About 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one

4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 118215046) has the molecular formula C30H24F6N6O2 and a molecular weight of 614.55 g/mol. Its IUPAC name is 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID118215046
Molecular FormulaC30H24F6N6O2
Molecular Weight614.55 g/mol
Exact Mass614.19
IUPAC Name4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1CC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC(C)N1C(=O)c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C30H24F6N6O2/c1-15-10-19(41-27-23(38-29(41)44)8-7-21(31)26(27)33)11-16(2)40(15)28(43)24-13-25(17-4-3-9-37-14-17)42(39-24)18-5-6-20(22(32)12-18)30(34,35)36/h3-9,12-16,19H,10-11H2,1-2H3,(H,38,44)
InChIKeyNDCXDJCICRHEGR-UHFFFAOYSA-N
XLogP6.27
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one (CID 118215046) is 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one is CC1CC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC(C)N1C(=O)c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1.
What is the InChIKey of 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is NDCXDJCICRHEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N6O2/c1-15-10-19(41-27-23(38-29(41)44)8-7-21(31)26(27)33)11-16(2)40(15)28(43)24-13-25(17-4-3-9-37-14-17)42(39-24)18-5-6-20(22(32)12-18)30(34,35)36/h3-9,12-16,19H,10-11H2,1-2H3,(H,38,44).
What are the key properties of 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one?
4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 614.55 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2,6-dimethylpiperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 118215046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).