2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide

C22H22ClF3N2O — CID 24984765

IUPAC2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(c1ccccc1)C1CCC2CCCN21)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H22ClF3N2O/c23-19-16(9-4-10-17(19)22(24,25)26)21(29)27-20(14-6-2-1-3-7-14)18-12-11-15-8-5-13-28(15)18/h1-4,6-7,9-10,15,18,20H,5,8,11-13H2,(H,27,29)
InChIKeyYOUQCLPFELOPDM-UHFFFAOYSA-N
MW422.88 g/mol
LogP5.46
Rot. Bonds4

About 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 24984765) has the molecular formula C22H22ClF3N2O and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID24984765
Molecular FormulaC22H22ClF3N2O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(c1ccccc1)C1CCC2CCCN21)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H22ClF3N2O/c23-19-16(9-4-10-17(19)22(24,25)26)21(29)27-20(14-6-2-1-3-7-14)18-12-11-15-8-5-13-28(15)18/h1-4,6-7,9-10,15,18,20H,5,8,11-13H2,(H,27,29)
InChIKeyYOUQCLPFELOPDM-UHFFFAOYSA-N
XLogP5.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide (CID 24984765) is 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide is O=C(NC(c1ccccc1)C1CCC2CCCN21)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YOUQCLPFELOPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O/c23-19-16(9-4-10-17(19)22(24,25)26)21(29)27-20(14-6-2-1-3-7-14)18-12-11-15-8-5-13-28(15)18/h1-4,6-7,9-10,15,18,20H,5,8,11-13H2,(H,27,29).
What are the key properties of 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 422.88 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24984765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).