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

C24H22ClF3N4O3 — CID 67036569

IUPACethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(CCO)C(F)(F)F)nn3)ccn2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O3/c1-2-35-23(34)19-12-18-11-15(7-9-32(18)22(19)16-3-5-17(25)6-4-16)13-31-14-21(29-30-31)20(8-10-33)24(26,27)28/h3-7,9,11-12,14,20,33H,2,8,10,13H2,1H3
InChIKeyRQVZQOWVPFOKGK-UHFFFAOYSA-N
MW506.91 g/mol
LogP5.10
Rot. Bonds8

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

ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 67036569) has the molecular formula C24H22ClF3N4O3 and a molecular weight of 506.91 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID67036569
Molecular FormulaC24H22ClF3N4O3
Molecular Weight506.91 g/mol
Exact Mass506.13
IUPAC Nameethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(CCO)C(F)(F)F)nn3)ccn2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O3/c1-2-35-23(34)19-12-18-11-15(7-9-32(18)22(19)16-3-5-17(25)6-4-16)13-31-14-21(29-30-31)20(8-10-33)24(26,27)28/h3-7,9,11-12,14,20,33H,2,8,10,13H2,1H3
InChIKeyRQVZQOWVPFOKGK-UHFFFAOYSA-N
XLogP5.10
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 67036569) is ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(CCO)C(F)(F)F)nn3)ccn2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is RQVZQOWVPFOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c1-2-35-23(34)19-12-18-11-15(7-9-32(18)22(19)16-3-5-17(25)6-4-16)13-31-14-21(29-30-31)20(8-10-33)24(26,27)28/h3-7,9,11-12,14,20,33H,2,8,10,13H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 506.91 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 67036569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).