ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

C21H23F3N4O3 — CID 51041829

IUPACethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESC=C(C)c1c(C(=O)OCC)cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12
InChIInChI=1S/C21H23F3N4O3/c1-5-20(30,21(22,23)24)17-12-28(26-25-17)10-14-7-8-16-18(13(3)4)15(11-27(16)9-14)19(29)31-6-2/h7-9,11-12,30H,3,5-6,10H2,1-2,4H3
InChIKeyRQKMSTKJYWZCAP-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.95
Rot. Bonds7

About ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51041829) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51041829
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Nameethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESC=C(C)c1c(C(=O)OCC)cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12
InChIInChI=1S/C21H23F3N4O3/c1-5-20(30,21(22,23)24)17-12-28(26-25-17)10-14-7-8-16-18(13(3)4)15(11-27(16)9-14)19(29)31-6-2/h7-9,11-12,30H,3,5-6,10H2,1-2,4H3
InChIKeyRQKMSTKJYWZCAP-UHFFFAOYSA-N
XLogP3.95
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51041829) is ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is C=C(C)c1c(C(=O)OCC)cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12.
What is the InChIKey of ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is RQKMSTKJYWZCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-5-20(30,21(22,23)24)17-12-28(26-25-17)10-14-7-8-16-18(13(3)4)15(11-27(16)9-14)19(29)31-6-2/h7-9,11-12,30H,3,5-6,10H2,1-2,4H3.
What are the key properties of ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 436.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-prop-1-en-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51041829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).