2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide

C20H21ClF3N3O — CID 24756561

IUPAC2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide
SMILESCC1CCCN1CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccn1
InChIInChI=1S/C20H21ClF3N3O/c1-13-6-5-11-27(13)12-17(16-9-2-3-10-25-16)26-19(28)14-7-4-8-15(18(14)21)20(22,23)24/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,26,28)
InChIKeyHXTGXAVXZUYEMP-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.71
Rot. Bonds5

About 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 24756561) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide
PubChem CID24756561
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide
SMILESCC1CCCN1CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccn1
InChIInChI=1S/C20H21ClF3N3O/c1-13-6-5-11-27(13)12-17(16-9-2-3-10-25-16)26-19(28)14-7-4-8-15(18(14)21)20(22,23)24/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,26,28)
InChIKeyHXTGXAVXZUYEMP-UHFFFAOYSA-N
XLogP4.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.71
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-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide (CID 24756561) is 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide is CC1CCCN1CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccn1.
What is the InChIKey of 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HXTGXAVXZUYEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c1-13-6-5-11-27(13)12-17(16-9-2-3-10-25-16)26-19(28)14-7-4-8-15(18(14)21)20(22,23)24/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,26,28).
What are the key properties of 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 411.86 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24756561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).