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

C19H19F3N4O4 — CID 51040771

IUPACmethyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCC(O)(c1cn(Cc2ccn3c(C(C)=O)c(C(=O)OC)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C19H19F3N4O4/c1-4-18(29,19(20,21)22)15-10-25(24-23-15)9-12-5-6-26-13(7-12)8-14(17(28)30-3)16(26)11(2)27/h5-8,10,29H,4,9H2,1-3H3
InChIKeyGSQSZXIPQQVOTQ-UHFFFAOYSA-N
MW424.38 g/mol
LogP2.73
Rot. Bonds6

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

methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040771) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51040771
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Namemethyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCC(O)(c1cn(Cc2ccn3c(C(C)=O)c(C(=O)OC)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C19H19F3N4O4/c1-4-18(29,19(20,21)22)15-10-25(24-23-15)9-12-5-6-26-13(7-12)8-14(17(28)30-3)16(26)11(2)27/h5-8,10,29H,4,9H2,1-3H3
InChIKeyGSQSZXIPQQVOTQ-UHFFFAOYSA-N
XLogP2.73
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040771) is methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCC(O)(c1cn(Cc2ccn3c(C(C)=O)c(C(=O)OC)cc3c2)nn1)C(F)(F)F.
What is the InChIKey of methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is GSQSZXIPQQVOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-4-18(29,19(20,21)22)15-10-25(24-23-15)9-12-5-6-26-13(7-12)8-14(17(28)30-3)16(26)11(2)27/h5-8,10,29H,4,9H2,1-3H3.
What are the key properties of methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).