3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid

C24H29F3N2O3 — CID 123610609

IUPAC3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCC(CCc2ccc(-c3cccc(C(N)=O)c3)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O.C2HF3O2/c1-22(2)12-10-16(11-13-22)6-7-17-8-9-20(24-15-17)18-4-3-5-19(14-18)21(23)25;3-2(4,5)1(6)7/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,23,25);(H,6,7)
InChIKeyYCALZFUDGHOKLK-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.63
Rot. Bonds5

About 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid

3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 123610609) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID123610609
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCC(CCc2ccc(-c3cccc(C(N)=O)c3)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O.C2HF3O2/c1-22(2)12-10-16(11-13-22)6-7-17-8-9-20(24-15-17)18-4-3-5-19(14-18)21(23)25;3-2(4,5)1(6)7/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,23,25);(H,6,7)
InChIKeyYCALZFUDGHOKLK-UHFFFAOYSA-N
XLogP5.63
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid (CID 123610609) is 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid is CC1(C)CCC(CCc2ccc(-c3cccc(C(N)=O)c3)nc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YCALZFUDGHOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C2HF3O2/c1-22(2)12-10-16(11-13-22)6-7-17-8-9-20(24-15-17)18-4-3-5-19(14-18)21(23)25;3-2(4,5)1(6)7/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,23,25);(H,6,7).
What are the key properties of 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123610609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).