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

C16H15ClF3N5O2 — CID 51039914

IUPAC3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccn3c(Cl)c(C(N)=O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O2/c1-2-15(27,16(18,19)20)12-8-24(23-22-12)7-9-3-4-25-10(5-9)6-11(13(25)17)14(21)26/h3-6,8,27H,2,7H2,1H3,(H2,21,26)
InChIKeyWJPASDSWSZCKNV-UHFFFAOYSA-N
MW401.78 g/mol
LogP2.49
Rot. Bonds5

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

3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (PubChem CID 51039914) has the molecular formula C16H15ClF3N5O2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
PubChem CID51039914
Molecular FormulaC16H15ClF3N5O2
Molecular Weight401.78 g/mol
Exact Mass401.09
IUPAC Name3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccn3c(Cl)c(C(N)=O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O2/c1-2-15(27,16(18,19)20)12-8-24(23-22-12)7-9-3-4-25-10(5-9)6-11(13(25)17)14(21)26/h3-6,8,27H,2,7H2,1H3,(H2,21,26)
InChIKeyWJPASDSWSZCKNV-UHFFFAOYSA-N
XLogP2.49
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 52.49
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-carboxamide?
The IUPAC name of 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (CID 51039914) is 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.
What is the SMILES notation for 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The canonical SMILES for 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is CCC(O)(c1cn(Cc2ccn3c(Cl)c(C(N)=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-carboxamide?
The InChIKey is WJPASDSWSZCKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c1-2-15(27,16(18,19)20)12-8-24(23-22-12)7-9-3-4-25-10(5-9)6-11(13(25)17)14(21)26/h3-6,8,27H,2,7H2,1H3,(H2,21,26).
What are the key properties of 3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide has a molecular weight of 401.78 g/mol, XLogP of 2.49, 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-carboxamide is sourced from PubChem (CID 51039914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).