3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one

C41H34F3N9O4 — CID 123169589

IUPAC3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one
SMILESNc1ccc(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc1.O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc32)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C24H15F3N4O3.C17H19N5O/c25-24(26,27)21-20(34-22(30-21)15-6-2-1-3-7-15)18(32)12-14-10-11-19(28-13-14)31-17-9-5-4-8-16(17)29-23(31)33;18-12-5-6-16(19-11-12)21-9-7-13(8-10-21)22-15-4-2-1-3-14(15)20-17(22)23/h1-11,13H,12H2,(H,29,33);1-6,11,13H,7-10,18H2,(H,20,23)
InChIKeyOLJYAMCAXAUFDD-UHFFFAOYSA-N
MW773.78 g/mol
LogP6.96
Rot. Bonds7

About 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one

3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one (PubChem CID 123169589) has the molecular formula C41H34F3N9O4 and a molecular weight of 773.78 g/mol. Its IUPAC name is 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one
PubChem CID123169589
Molecular FormulaC41H34F3N9O4
Molecular Weight773.78 g/mol
Exact Mass773.27
IUPAC Name3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one
SMILESNc1ccc(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc1.O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc32)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C24H15F3N4O3.C17H19N5O/c25-24(26,27)21-20(34-22(30-21)15-6-2-1-3-7-15)18(32)12-14-10-11-19(28-13-14)31-17-9-5-4-8-16(17)29-23(31)33;18-12-5-6-16(19-11-12)21-9-7-13(8-10-21)22-15-4-2-1-3-14(15)20-17(22)23/h1-11,13H,12H2,(H,29,33);1-6,11,13H,7-10,18H2,(H,20,23)
InChIKeyOLJYAMCAXAUFDD-UHFFFAOYSA-N
XLogP6.96
TPSA173.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.78
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 44528432
N-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 44528443
Ethyl 1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
CID 72545307
Ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
CID 72545308
Ethyl 4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 72545309
2-Phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide HCl salt
CID 67409969
4-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenyl-1,3-oxazole-5-carboxamide
CID 126794471
2-(2-fluorophenyl)-4-phenyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16067539
N-(6-(4-benzyl-3-oxopiperazin-1-yl)pyridin-3-yl)-2-phenyl-4-(trifluoromethyl)oxazole-5-carboxamide
CID 46196328
N-[6-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207783
N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207784
6-(4-(Benzo[d]oxazol-2-yl)piperazin-1-yl)pyridin-3-yl-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 46209238

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one (CID 123169589) is 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one is Nc1ccc(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc1.O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc32)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one?
The InChIKey is OLJYAMCAXAUFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O3.C17H19N5O/c25-24(26,27)21-20(34-22(30-21)15-6-2-1-3-7-15)18(32)12-14-10-11-19(28-13-14)31-17-9-5-4-8-16(17)29-23(31)33;18-12-5-6-16(19-11-12)21-9-7-13(8-10-21)22-15-4-2-1-3-14(15)20-17(22)23/h1-11,13H,12H2,(H,29,33);1-6,11,13H,7-10,18H2,(H,20,23).
What are the key properties of 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one?
3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one has a molecular weight of 773.78 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-amino-2-pyridinyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 123169589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).