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

C24H21F4N5O4 — CID 67036582

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

methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 67036582) has the molecular formula C24H21F4N5O4 and a molecular weight of 519.46 g/mol. Its IUPAC name is methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
• PubChem CID: 67036582
• Molecular Formula: C24H21F4N5O4
• Molecular Weight: 519.46 g/mol
• Exact Mass: 519.15
• IUPAC Name: methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
• SMILES: CCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(C(=O)OC)c(C(N)=O)c3c2)nn1)C(F)(F)F
• InChI: InChI=1S/C24H21F4N5O4/c1-3-23(36,24(26,27)28)17-12-32(31-30-17)11-13-8-9-33-16(10-13)18(21(29)34)19(22(35)37-2)20(33)14-4-6-15(25)7-5-14/h4-10,12,36H,3,11H2,1-2H3,(H2,29,34)
• InChIKey: DGUGPFIHYVUMJI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?

The IUPAC name of methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 67036582) is methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

What is the SMILES notation for methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?

The canonical SMILES for methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(C(=O)OC)c(C(N)=O)c3c2)nn1)C(F)(F)F.

What is the InChIKey of methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?

The InChIKey is DGUGPFIHYVUMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O4/c1-3-23(36,24(26,27)28)17-12-32(31-30-17)11-13-8-9-33-16(10-13)18(21(29)34)19(22(35)37-2)20(33)14-4-6-15(25)7-5-14/h4-10,12,36H,3,11H2,1-2H3,(H2,29,34).

What are the key properties of methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?

methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 519.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-carbamoyl-3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 67036582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).