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

C29H24F4N6O2 — CID 123137720

IUPAC3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C29H24F4N6O2/c1-17-13-19(38-25-7-3-2-6-23(25)35-28(38)41)10-12-37(17)27(40)24-15-26(18-5-4-11-34-16-18)39(36-24)20-8-9-21(22(30)14-20)29(31,32)33/h2-9,11,14-17,19H,10,12-13H2,1H3,(H,35,41)
InChIKeyUBUZQFGTPPVQRL-UHFFFAOYSA-N
MW564.54 g/mol
LogP5.60
Rot. Bonds4

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

3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 123137720) has the molecular formula C29H24F4N6O2 and a molecular weight of 564.54 g/mol. Its IUPAC name is 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID123137720
Molecular FormulaC29H24F4N6O2
Molecular Weight564.54 g/mol
Exact Mass564.19
IUPAC Name3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C29H24F4N6O2/c1-17-13-19(38-25-7-3-2-6-23(25)35-28(38)41)10-12-37(17)27(40)24-15-26(18-5-4-11-34-16-18)39(36-24)20-8-9-21(22(30)14-20)29(31,32)33/h2-9,11,14-17,19H,10,12-13H2,1H3,(H,35,41)
InChIKeyUBUZQFGTPPVQRL-UHFFFAOYSA-N
XLogP5.60
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one (CID 123137720) is 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one is CC1CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1.
What is the InChIKey of 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is UBUZQFGTPPVQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O2/c1-17-13-19(38-25-7-3-2-6-23(25)35-28(38)41)10-12-37(17)27(40)24-15-26(18-5-4-11-34-16-18)39(36-24)20-8-9-21(22(30)14-20)29(31,32)33/h2-9,11,14-17,19H,10,12-13H2,1H3,(H,35,41).
What are the key properties of 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 564.54 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-2-methylpiperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 123137720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).