2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide

C22H23ClF3N3O — CID 46853257

IUPAC2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccn1)CC2
InChIInChI=1S/C22H23ClF3N3O/c1-29-13-14-8-10-21(29,11-9-14)19(17-7-2-3-12-27-17)28-20(30)15-5-4-6-16(18(15)23)22(24,25)26/h2-7,12,14,19H,8-11,13H2,1H3,(H,28,30)
InChIKeyYOZSDJIIRPBUCJ-UHFFFAOYSA-N
MW437.89 g/mol
LogP5.10
Rot. Bonds4

About 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46853257) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide
PubChem CID46853257
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC Name2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccn1)CC2
InChIInChI=1S/C22H23ClF3N3O/c1-29-13-14-8-10-21(29,11-9-14)19(17-7-2-3-12-27-17)28-20(30)15-5-4-6-16(18(15)23)22(24,25)26/h2-7,12,14,19H,8-11,13H2,1H3,(H,28,30)
InChIKeyYOZSDJIIRPBUCJ-UHFFFAOYSA-N
XLogP5.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide (CID 46853257) is 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide is CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccn1)CC2.
What is the InChIKey of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YOZSDJIIRPBUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-29-13-14-8-10-21(29,11-9-14)19(17-7-2-3-12-27-17)28-20(30)15-5-4-6-16(18(15)23)22(24,25)26/h2-7,12,14,19H,8-11,13H2,1H3,(H,28,30).
What are the key properties of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 437.89 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-2-ylmethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46853257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).