1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C25H28F3N5O — CID 66669571

IUPAC1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)NC3C4CCN(CC4)C3Cc3cccnc3)ccc21
InChIInChI=1S/C25H28F3N5O/c1-15(2)33-20-6-5-18(13-19(20)30-24(33)25(26,27)28)23(34)31-22-17-7-10-32(11-8-17)21(22)12-16-4-3-9-29-14-16/h3-6,9,13-15,17,21-22H,7-8,10-12H2,1-2H3,(H,31,34)
InChIKeyKYKZDNOHLUVSNF-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.47
Rot. Bonds5

About 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 66669571) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID66669571
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)NC3C4CCN(CC4)C3Cc3cccnc3)ccc21
InChIInChI=1S/C25H28F3N5O/c1-15(2)33-20-6-5-18(13-19(20)30-24(33)25(26,27)28)23(34)31-22-17-7-10-32(11-8-17)21(22)12-16-4-3-9-29-14-16/h3-6,9,13-15,17,21-22H,7-8,10-12H2,1-2H3,(H,31,34)
InChIKeyKYKZDNOHLUVSNF-UHFFFAOYSA-N
XLogP4.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 66669571) is 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CC(C)n1c(C(F)(F)F)nc2cc(C(=O)NC3C4CCN(CC4)C3Cc3cccnc3)ccc21.
What is the InChIKey of 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is KYKZDNOHLUVSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-15(2)33-20-6-5-18(13-19(20)30-24(33)25(26,27)28)23(34)31-22-17-7-10-32(11-8-17)21(22)12-16-4-3-9-29-14-16/h3-6,9,13-15,17,21-22H,7-8,10-12H2,1-2H3,(H,31,34).
What are the key properties of 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 66669571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).