3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid

C16H14ClF3N4O3 — CID 67036549

IUPAC3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid
SMILESCCC(O)(c1cn(Cc2ccn3c(Cl)c(C(=O)O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C16H14ClF3N4O3/c1-2-15(27,16(18,19)20)12-8-23(22-21-12)7-9-3-4-24-10(5-9)6-11(13(24)17)14(25)26/h3-6,8,27H,2,7H2,1H3,(H,25,26)
InChIKeyWTONRIIWNVQELM-UHFFFAOYSA-N
MW402.76 g/mol
LogP3.09
Rot. Bonds5

About 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid

3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid (PubChem CID 67036549) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid
PubChem CID67036549
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid
SMILESCCC(O)(c1cn(Cc2ccn3c(Cl)c(C(=O)O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C16H14ClF3N4O3/c1-2-15(27,16(18,19)20)12-8-23(22-21-12)7-9-3-4-24-10(5-9)6-11(13(24)17)14(25)26/h3-6,8,27H,2,7H2,1H3,(H,25,26)
InChIKeyWTONRIIWNVQELM-UHFFFAOYSA-N
XLogP3.09
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid?
The IUPAC name of 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid (CID 67036549) is 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid?
The canonical SMILES for 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid is CCC(O)(c1cn(Cc2ccn3c(Cl)c(C(=O)O)cc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid?
The InChIKey is WTONRIIWNVQELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c1-2-15(27,16(18,19)20)12-8-23(22-21-12)7-9-3-4-24-10(5-9)6-11(13(24)17)14(25)26/h3-6,8,27H,2,7H2,1H3,(H,25,26).
What are the key properties of 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid?
3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid has a molecular weight of 402.76 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid is sourced from PubChem (CID 67036549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).