N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide

C24H27F3N2O — CID 24984434

IUPACN-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide
SMILESCc1c(C(=O)NC(c2ccccc2)C2CCC3CCCCN32)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O/c1-16-19(11-7-12-20(16)24(25,26)27)23(30)28-22(17-8-3-2-4-9-17)21-14-13-18-10-5-6-15-29(18)21/h2-4,7-9,11-12,18,21-22H,5-6,10,13-15H2,1H3,(H,28,30)
InChIKeyWNXXIGDXAYOBPF-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.50
Rot. Bonds4

About N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide

N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide (PubChem CID 24984434) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide
PubChem CID24984434
Molecular FormulaC24H27F3N2O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide
SMILESCc1c(C(=O)NC(c2ccccc2)C2CCC3CCCCN32)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O/c1-16-19(11-7-12-20(16)24(25,26)27)23(30)28-22(17-8-3-2-4-9-17)21-14-13-18-10-5-6-15-29(18)21/h2-4,7-9,11-12,18,21-22H,5-6,10,13-15H2,1H3,(H,28,30)
InChIKeyWNXXIGDXAYOBPF-UHFFFAOYSA-N
XLogP5.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 24762225
2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide
CID 24984765
N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 24984601
N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(phenyl)methyl]-2-chloro-3-methoxybenzamide
CID 68855859
2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 11998344
2-chloro-N-[(1-methylpiperidin-2-yl)-thiophen-3-ylmethyl]-3-(trifluoromethyl)benzamide
CID 11408387
[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87727068
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69104903
N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 159943930
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 69104804
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide (CID 24984434) is N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide is Cc1c(C(=O)NC(c2ccccc2)C2CCC3CCCCN32)cccc1C(F)(F)F.
What is the InChIKey of N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is WNXXIGDXAYOBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O/c1-16-19(11-7-12-20(16)24(25,26)27)23(30)28-22(17-8-3-2-4-9-17)21-14-13-18-10-5-6-15-29(18)21/h2-4,7-9,11-12,18,21-22H,5-6,10,13-15H2,1H3,(H,28,30).
What are the key properties of N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide?
N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 416.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24984434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).