3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid

C26H32F3NO3 — CID 123207173

IUPAC3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1c(C(N)=O)cccc1-c1ccc(CCC2CCC(C)(C)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31NO.C2HF3O2/c1-17-21(5-4-6-22(17)23(25)26)20-11-9-18(10-12-20)7-8-19-13-15-24(2,3)16-14-19;3-2(4,5)1(6)7/h4-6,9-12,19H,7-8,13-16H2,1-3H3,(H2,25,26);(H,6,7)
InChIKeyKRHAOFMEKVOGFM-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.54
Rot. Bonds5

About 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid

3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 123207173) has the molecular formula C26H32F3NO3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID123207173
Molecular FormulaC26H32F3NO3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1c(C(N)=O)cccc1-c1ccc(CCC2CCC(C)(C)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31NO.C2HF3O2/c1-17-21(5-4-6-22(17)23(25)26)20-11-9-18(10-12-20)7-8-19-13-15-24(2,3)16-14-19;3-2(4,5)1(6)7/h4-6,9-12,19H,7-8,13-16H2,1-3H3,(H2,25,26);(H,6,7)
InChIKeyKRHAOFMEKVOGFM-UHFFFAOYSA-N
XLogP6.54
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid 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 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid (CID 123207173) is 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid is Cc1c(C(N)=O)cccc1-c1ccc(CCC2CCC(C)(C)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KRHAOFMEKVOGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO.C2HF3O2/c1-17-21(5-4-6-22(17)23(25)26)20-11-9-18(10-12-20)7-8-19-13-15-24(2,3)16-14-19;3-2(4,5)1(6)7/h4-6,9-12,19H,7-8,13-16H2,1-3H3,(H2,25,26);(H,6,7).
What are the key properties of 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid?
3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.54 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123207173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).