1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid

C17H14F3N5O2 — CID 146134043

IUPAC1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCN(c3ccnc4cc(C(F)(F)F)ccc34)C2)nn1
InChIInChI=1S/C17H14F3N5O2/c18-17(19,20)10-1-2-12-13(7-10)21-5-3-15(12)24-6-4-11(8-24)25-9-14(16(26)27)22-23-25/h1-3,5,7,9,11H,4,6,8H2,(H,26,27)
InChIKeyNKLITYPHDCRWFT-UHFFFAOYSA-N
MW377.33 g/mol
LogP2.99
Rot. Bonds3

About 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid

1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid (PubChem CID 146134043) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid
PubChem CID146134043
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCN(c3ccnc4cc(C(F)(F)F)ccc34)C2)nn1
InChIInChI=1S/C17H14F3N5O2/c18-17(19,20)10-1-2-12-13(7-10)21-5-3-15(12)24-6-4-11(8-24)25-9-14(16(26)27)22-23-25/h1-3,5,7,9,11H,4,6,8H2,(H,26,27)
InChIKeyNKLITYPHDCRWFT-UHFFFAOYSA-N
XLogP2.99
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-Carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazole-4-carboxylic acid
CID 89554957
5-methyl-1-(quinolin-5-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 28811187
1H-1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-(4-quinolinyl)-
CID 3053678
5-methyl-1-(quinolin-8-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 43142054
5-Methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid
CID 11674181
1-[[(2R)-1-quinolin-4-ylpyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 177660554
1-[4-Phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinolin-2-yl]ethanone
CID 59774899
2-[1-[(2,4-Dimethylquinolin-7-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 68066374
1-[[5-Cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid
CID 139487811
1-[6-[6-(Trifluoromethyl)indol-1-yl]pyrazin-2-yl]pyrazole-4-carboxylic acid
CID 140115012
5-[4-(Trifluoromethyl)phenyl]quinoxaline-2-carboxylic acid
CID 153583641
1-[4-(1-Pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 155432995

Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid (CID 146134043) is 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CCN(c3ccnc4cc(C(F)(F)F)ccc34)C2)nn1.
What is the InChIKey of 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is NKLITYPHDCRWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c18-17(19,20)10-1-2-12-13(7-10)21-5-3-15(12)24-6-4-11(8-24)25-9-14(16(26)27)22-23-25/h1-3,5,7,9,11H,4,6,8H2,(H,26,27).
What are the key properties of 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid?
1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 377.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 146134043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).