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

C24H22F4N4O3 — CID 51041607

IUPACethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H22F4N4O3/c1-3-23(34,24(26,27)28)20-14-32(30-29-20)12-15-5-10-19-21(16-6-8-17(25)9-7-16)18(13-31(19)11-15)22(33)35-4-2/h5-11,13-14,34H,3-4,12H2,1-2H3
InChIKeyBTKCFONFSZNDED-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.72
Rot. Bonds7

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

ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51041607) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51041607
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC Nameethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H22F4N4O3/c1-3-23(34,24(26,27)28)20-14-32(30-29-20)12-15-5-10-19-21(16-6-8-17(25)9-7-16)18(13-31(19)11-15)22(33)35-4-2/h5-11,13-14,34H,3-4,12H2,1-2H3
InChIKeyBTKCFONFSZNDED-UHFFFAOYSA-N
XLogP4.72
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51041607) is ethyl 1-(4-fluorophenyl)-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-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is BTKCFONFSZNDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c1-3-23(34,24(26,27)28)20-14-32(30-29-20)12-15-5-10-19-21(16-6-8-17(25)9-7-16)18(13-31(19)11-15)22(33)35-4-2/h5-11,13-14,34H,3-4,12H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 490.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51041607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).