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

C28H20F6N6O3 — CID 118215182

IUPAC4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2ccc(OC(F)(F)F)c(F)c2)n1)N1CCC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC1
InChIInChI=1S/C28H20F6N6O3/c29-18-4-5-20-25(24(18)31)39(27(42)36-20)16-7-10-38(11-8-16)26(41)21-13-22(15-2-1-9-35-14-15)40(37-21)17-3-6-23(19(30)12-17)43-28(32,33)34/h1-6,9,12-14,16H,7-8,10-11H2,(H,36,42)
InChIKeyRDEIAJZQQXDFBU-UHFFFAOYSA-N
MW602.50 g/mol
LogP5.37
Rot. Bonds5

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

4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 118215182) has the molecular formula C28H20F6N6O3 and a molecular weight of 602.50 g/mol. Its IUPAC name is 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID118215182
Molecular FormulaC28H20F6N6O3
Molecular Weight602.50 g/mol
Exact Mass602.15
IUPAC Name4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2ccc(OC(F)(F)F)c(F)c2)n1)N1CCC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC1
InChIInChI=1S/C28H20F6N6O3/c29-18-4-5-20-25(24(18)31)39(27(42)36-20)16-7-10-38(11-8-16)26(41)21-13-22(15-2-1-9-35-14-15)40(37-21)17-3-6-23(19(30)12-17)43-28(32,33)34/h1-6,9,12-14,16H,7-8,10-11H2,(H,36,42)
InChIKeyRDEIAJZQQXDFBU-UHFFFAOYSA-N
XLogP5.37
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 118215182) is 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1cc(-c2cccnc2)n(-c2ccc(OC(F)(F)F)c(F)c2)n1)N1CCC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC1.
What is the InChIKey of 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is RDEIAJZQQXDFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N6O3/c29-18-4-5-20-25(24(18)31)39(27(42)36-20)16-7-10-38(11-8-16)26(41)21-13-22(15-2-1-9-35-14-15)40(37-21)17-3-6-23(19(30)12-17)43-28(32,33)34/h1-6,9,12-14,16H,7-8,10-11H2,(H,36,42).
What are the key properties of 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 602.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-[1-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 118215182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).