1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid

C23H23F3N2O3 — CID 152526211

IUPAC1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1C=C(Cc2ccc(C(F)(F)F)nc2)c2ccccc2N1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C23H23F3N2O3/c24-23(25,26)21-10-9-14(13-27-21)11-15-12-19(22(30)31)28(17-6-2-1-5-16(15)17)18-7-3-4-8-20(18)29/h1-2,5-6,9-10,12-13,18-20,29H,3-4,7-8,11H2,(H,30,31)/t18-,19?,20-/m0/s1
InChIKeyYIOOZBSQESZHTD-WMEOFMBSSA-N
MW432.44 g/mol
LogP4.30
Rot. Bonds4

About 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid

1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid (PubChem CID 152526211) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid
PubChem CID152526211
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1C=C(Cc2ccc(C(F)(F)F)nc2)c2ccccc2N1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C23H23F3N2O3/c24-23(25,26)21-10-9-14(13-27-21)11-15-12-19(22(30)31)28(17-6-2-1-5-16(15)17)18-7-3-4-8-20(18)29/h1-2,5-6,9-10,12-13,18-20,29H,3-4,7-8,11H2,(H,30,31)/t18-,19?,20-/m0/s1
InChIKeyYIOOZBSQESZHTD-WMEOFMBSSA-N
XLogP4.30
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid (CID 152526211) is 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid is O=C(O)C1C=C(Cc2ccc(C(F)(F)F)nc2)c2ccccc2N1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid?
The InChIKey is YIOOZBSQESZHTD-WMEOFMBSSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c24-23(25,26)21-10-9-14(13-27-21)11-15-12-19(22(30)31)28(17-6-2-1-5-16(15)17)18-7-3-4-8-20(18)29/h1-2,5-6,9-10,12-13,18-20,29H,3-4,7-8,11H2,(H,30,31)/t18-,19?,20-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid?
1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 152526211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).