3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one

C27H32F3N5O3 — CID 58863194

IUPAC3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCO)c3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C27H32F3N5O3/c28-27(29,30)21-1-2-23-24(17-21)34(15-16-36)26(38)35(23)22-7-13-33(14-8-22)25(37)20-5-11-32(12-6-20)18-19-3-9-31-10-4-19/h1-4,9-10,17,20,22,36H,5-8,11-16,18H2
InChIKeyWPBOZSTUKQCNGD-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.28
Rot. Bonds6

About 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one

3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one (PubChem CID 58863194) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one
PubChem CID58863194
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCO)c3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C27H32F3N5O3/c28-27(29,30)21-1-2-23-24(17-21)34(15-16-36)26(38)35(23)22-7-13-33(14-8-22)25(37)20-5-11-32(12-6-20)18-19-3-9-31-10-4-19/h1-4,9-10,17,20,22,36H,5-8,11-16,18H2
InChIKeyWPBOZSTUKQCNGD-UHFFFAOYSA-N
XLogP3.28
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one with MolForge

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Related Compounds

3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 58863156
3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one
CID 143495706
methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate
CID 58863186
1-(2-hydroxyethyl)-3-[1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one
CID 71178002
ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one
CID 142839947
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
CID 58863165
1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one
CID 58899750
1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 123770507
[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050306
CID 159245727
CID 159245727
pyrrolidin-1-yl-[1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]methanone
CID 25448752
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one?
The IUPAC name of 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one (CID 58863194) is 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one?
The canonical SMILES for 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one is O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCO)c3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one?
The InChIKey is WPBOZSTUKQCNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c28-27(29,30)21-1-2-23-24(17-21)34(15-16-36)26(38)35(23)22-7-13-33(14-8-22)25(37)20-5-11-32(12-6-20)18-19-3-9-31-10-4-19/h1-4,9-10,17,20,22,36H,5-8,11-16,18H2.
What are the key properties of 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one?
3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one has a molecular weight of 531.58 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one is sourced from PubChem (CID 58863194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).