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

C23H23BrClF3N2O — CID 46852465

IUPACN-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Br)c1)CC2
InChIInChI=1S/C23H23BrClF3N2O/c1-30-13-14-8-10-22(30,11-9-14)20(15-4-2-5-16(24)12-15)29-21(31)17-6-3-7-18(19(17)25)23(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3,(H,29,31)
InChIKeyBUYLHZRMRCVQKQ-UHFFFAOYSA-N
MW515.80 g/mol
LogP6.47
Rot. Bonds4

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

N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide (PubChem CID 46852465) has the molecular formula C23H23BrClF3N2O and a molecular weight of 515.80 g/mol. Its IUPAC name is N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
PubChem CID46852465
Molecular FormulaC23H23BrClF3N2O
Molecular Weight515.80 g/mol
Exact Mass514.06
IUPAC NameN-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Br)c1)CC2
InChIInChI=1S/C23H23BrClF3N2O/c1-30-13-14-8-10-22(30,11-9-14)20(15-4-2-5-16(24)12-15)29-21(31)17-6-3-7-18(19(17)25)23(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3,(H,29,31)
InChIKeyBUYLHZRMRCVQKQ-UHFFFAOYSA-N
XLogP6.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide (CID 46852465) is N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide is CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Br)c1)CC2.
What is the InChIKey of N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is BUYLHZRMRCVQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClF3N2O/c1-30-13-14-8-10-22(30,11-9-14)20(15-4-2-5-16(24)12-15)29-21(31)17-6-3-7-18(19(17)25)23(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3,(H,29,31).
What are the key properties of N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide?
N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 515.80 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46852465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).