1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

C25H22F3N5O3 — CID 42164804

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)17-3-4-20-19(13-17)30-24(16-2-5-21-22(12-16)36-15-35-21)33(20)18-6-10-31(11-7-18)23(34)14-32-9-1-8-29-32/h1-5,8-9,12-13,18H,6-7,10-11,14-15H2
InChIKeyJZVPCBVYTKPUPV-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.51
Rot. Bonds4

About 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 42164804) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID42164804
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)17-3-4-20-19(13-17)30-24(16-2-5-21-22(12-16)36-15-35-21)33(20)18-6-10-31(11-7-18)23(34)14-32-9-1-8-29-32/h1-5,8-9,12-13,18H,6-7,10-11,14-15H2
InChIKeyJZVPCBVYTKPUPV-UHFFFAOYSA-N
XLogP4.51
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one
CID 42431560
1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 42483350
1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 42483792
1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 42272931
2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride
CID 170912582
(2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 42431537
2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-1-morpholin-4-ylethanone
CID 649306
2-(1,3-benzodioxol-5-yl)-5-fluoro-1-(1-propylpiperidin-4-yl)benzimidazole
CID 118757886
cyclopropyl-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
CID 1084752
N-[4-[1-cyclohexyl-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]acetamide
CID 46886300
[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 42479114
(4-methyl-1,2,5-oxadiazol-3-yl)-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
CID 26362524

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 42164804) is 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is JZVPCBVYTKPUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-25(27,28)17-3-4-20-19(13-17)30-24(16-2-5-21-22(12-16)36-15-35-21)33(20)18-6-10-31(11-7-18)23(34)14-32-9-1-8-29-32/h1-5,8-9,12-13,18H,6-7,10-11,14-15H2.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 497.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 42164804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).