4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid

C23H19F3N4O3 — CID 25057660

IUPAC4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(C(=O)O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H19F3N4O3/c1-2-22(33,23(24,25)26)20-13-30(29-28-20)12-14-8-9-16-17(15-6-4-3-5-7-15)11-19(21(31)32)27-18(16)10-14/h3-11,13,33H,2,12H2,1H3,(H,31,32)
InChIKeyMKHKCKSZHWYCJR-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.40
Rot. Bonds6

About 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid

4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid (PubChem CID 25057660) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid
PubChem CID25057660
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(C(=O)O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H19F3N4O3/c1-2-22(33,23(24,25)26)20-13-30(29-28-20)12-14-8-9-16-17(15-6-4-3-5-7-15)11-19(21(31)32)27-18(16)10-14/h3-11,13,33H,2,12H2,1H3,(H,31,32)
InChIKeyMKHKCKSZHWYCJR-UHFFFAOYSA-N
XLogP4.40
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid?
The IUPAC name of 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid (CID 25057660) is 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid.
What is the SMILES notation for 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid?
The canonical SMILES for 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid is CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(C(=O)O)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid?
The InChIKey is MKHKCKSZHWYCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-2-22(33,23(24,25)26)20-13-30(29-28-20)12-14-8-9-16-17(15-6-4-3-5-7-15)11-19(21(31)32)27-18(16)10-14/h3-11,13,33H,2,12H2,1H3,(H,31,32).
What are the key properties of 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid?
4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid has a molecular weight of 456.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 25057660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).