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

C23H24ClF3N2O — CID 25207063

IUPAC2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1([C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1)CC2
InChIInChI=1S/C23H24ClF3N2O/c1-29-14-15-10-12-22(29,13-11-15)20(16-6-3-2-4-7-16)28-21(30)17-8-5-9-18(19(17)24)23(25,26)27/h2-9,15,20H,10-14H2,1H3,(H,28,30)/t15?,20-,22?/m0/s1
InChIKeyDEXIHFHWGDUZEE-BGWLNWIQSA-N
MW436.91 g/mol
LogP5.70
Rot. Bonds4

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

2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide (PubChem CID 25207063) has the molecular formula C23H24ClF3N2O and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
PubChem CID25207063
Molecular FormulaC23H24ClF3N2O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1([C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1)CC2
InChIInChI=1S/C23H24ClF3N2O/c1-29-14-15-10-12-22(29,13-11-15)20(16-6-3-2-4-7-16)28-21(30)17-8-5-9-18(19(17)24)23(25,26)27/h2-9,15,20H,10-14H2,1H3,(H,28,30)/t15?,20-,22?/m0/s1
InChIKeyDEXIHFHWGDUZEE-BGWLNWIQSA-N
XLogP5.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide (CID 25207063) is 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide is CN1CC2CCC1([C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1)CC2.
What is the InChIKey of 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DEXIHFHWGDUZEE-BGWLNWIQSA-N. The full InChI is InChI=1S/C23H24ClF3N2O/c1-29-14-15-10-12-22(29,13-11-15)20(16-6-3-2-4-7-16)28-21(30)17-8-5-9-18(19(17)24)23(25,26)27/h2-9,15,20H,10-14H2,1H3,(H,28,30)/t15?,20-,22?/m0/s1.
What are the key properties of 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 436.91 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(S)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25207063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).