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

C28H22F4N6O2 — CID 118215200

IUPAC3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C28H22F4N6O2/c29-21-15-19(5-6-20(21)28(30,31)32)38-25(17-7-11-33-12-8-17)16-23(35-38)26(39)36-13-9-18(10-14-36)37-24-4-2-1-3-22(24)34-27(37)40/h1-8,11-12,15-16,18H,9-10,13-14H2,(H,34,40)
InChIKeyDMTMHVKTODHILS-UHFFFAOYSA-N
MW550.52 g/mol
LogP5.21
Rot. Bonds4

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

3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 118215200) has the molecular formula C28H22F4N6O2 and a molecular weight of 550.52 g/mol. Its IUPAC name is 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID118215200
Molecular FormulaC28H22F4N6O2
Molecular Weight550.52 g/mol
Exact Mass550.17
IUPAC Name3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C28H22F4N6O2/c29-21-15-19(5-6-20(21)28(30,31)32)38-25(17-7-11-33-12-8-17)16-23(35-38)26(39)36-13-9-18(10-14-36)37-24-4-2-1-3-22(24)34-27(37)40/h1-8,11-12,15-16,18H,9-10,13-14H2,(H,34,40)
InChIKeyDMTMHVKTODHILS-UHFFFAOYSA-N
XLogP5.21
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 55.21
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-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 118215200) is 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is DMTMHVKTODHILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O2/c29-21-15-19(5-6-20(21)28(30,31)32)38-25(17-7-11-33-12-8-17)16-23(35-38)26(39)36-13-9-18(10-14-36)37-24-4-2-1-3-22(24)34-27(37)40/h1-8,11-12,15-16,18H,9-10,13-14H2,(H,34,40).
What are the key properties of 3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 550.52 g/mol, XLogP of 5.21, 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-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 118215200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).