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

C26H32F3NO4 — CID 123618944

IUPAC3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(N)=O)cccc1-c1ccc(CCC2CCC(C)(C)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31NO2.C2HF3O2/c1-24(2)15-13-18(14-16-24)8-7-17-9-11-19(12-10-17)20-5-4-6-21(23(25)26)22(20)27-3;3-2(4,5)1(6)7/h4-6,9-12,18H,7-8,13-16H2,1-3H3,(H2,25,26);(H,6,7)
InChIKeyBUNWZWIDDBLUAI-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.24
Rot. Bonds6

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

3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 123618944) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID123618944
Molecular FormulaC26H32F3NO4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(N)=O)cccc1-c1ccc(CCC2CCC(C)(C)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31NO2.C2HF3O2/c1-24(2)15-13-18(14-16-24)8-7-17-9-11-19(12-10-17)20-5-4-6-21(23(25)26)22(20)27-3;3-2(4,5)1(6)7/h4-6,9-12,18H,7-8,13-16H2,1-3H3,(H2,25,26);(H,6,7)
InChIKeyBUNWZWIDDBLUAI-UHFFFAOYSA-N
XLogP6.24
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid (CID 123618944) is 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid is COc1c(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-methoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BUNWZWIDDBLUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2.C2HF3O2/c1-24(2)15-13-18(14-16-24)8-7-17-9-11-19(12-10-17)20-5-4-6-21(23(25)26)22(20)27-3;3-2(4,5)1(6)7/h4-6,9-12,18H,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-methoxybenzamide;2,2,2-trifluoroacetic acid?
3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.54 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4,4-dimethylcyclohexyl)ethyl]phenyl]-2-methoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123618944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).