ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

C21H25F3N4O3 — CID 51040337

IUPACethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1C(C)C
InChIInChI=1S/C21H25F3N4O3/c1-5-20(30,21(22,23)24)17-12-27(26-25-17)11-14-7-8-28-15(9-14)10-16(18(28)13(3)4)19(29)31-6-2/h7-10,12-13,30H,5-6,11H2,1-4H3
InChIKeyFGLOBKVIHHDDMW-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.04
Rot. Bonds7

About ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040337) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51040337
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Nameethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1C(C)C
InChIInChI=1S/C21H25F3N4O3/c1-5-20(30,21(22,23)24)17-12-27(26-25-17)11-14-7-8-28-15(9-14)10-16(18(28)13(3)4)19(29)31-6-2/h7-10,12-13,30H,5-6,11H2,1-4H3
InChIKeyFGLOBKVIHHDDMW-UHFFFAOYSA-N
XLogP4.04
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040337) is ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1C(C)C.
What is the InChIKey of ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is FGLOBKVIHHDDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-5-20(30,21(22,23)24)17-12-27(26-25-17)11-14-7-8-28-15(9-14)10-16(18(28)13(3)4)19(29)31-6-2/h7-10,12-13,30H,5-6,11H2,1-4H3.
What are the key properties of ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).