4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid

C22H19F3N2O3 — CID 10158829

IUPAC4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)30-17-5-1-3-15(11-17)20-19-16(4-2-10-26-19)12-18(27-20)13-6-8-14(9-7-13)21(28)29/h1-5,10-14H,6-9H2,(H,28,29)
InChIKeyKQTBOQXYPPPCCB-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.55
Rot. Bonds4

About 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid

4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid (PubChem CID 10158829) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid
PubChem CID10158829
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)30-17-5-1-3-15(11-17)20-19-16(4-2-10-26-19)12-18(27-20)13-6-8-14(9-7-13)21(28)29/h1-5,10-14H,6-9H2,(H,28,29)
InChIKeyKQTBOQXYPPPCCB-UHFFFAOYSA-N
XLogP5.55
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid (CID 10158829) is 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)n2)CC1.
What is the InChIKey of 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KQTBOQXYPPPCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c23-22(24,25)30-17-5-1-3-15(11-17)20-19-16(4-2-10-26-19)12-18(27-20)13-6-8-14(9-7-13)21(28)29/h1-5,10-14H,6-9H2,(H,28,29).
What are the key properties of 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid?
4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid has a molecular weight of 416.40 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10158829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).