2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid

C24H23F3N2O3 — CID 118715124

IUPAC2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2cccn2c1)C(=O)C1CC1
InChIInChI=1S/C24H23F3N2O3/c1-2-28(23(32)15-5-6-15)13-18-11-19(24(25,26)27)7-8-20(18)17-10-16(12-22(30)31)21-4-3-9-29(21)14-17/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3,(H,30,31)
InChIKeySYRZIEXWRATVPQ-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.01
Rot. Bonds7

About 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid

2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid (PubChem CID 118715124) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid
PubChem CID118715124
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2cccn2c1)C(=O)C1CC1
InChIInChI=1S/C24H23F3N2O3/c1-2-28(23(32)15-5-6-15)13-18-11-19(24(25,26)27)7-8-20(18)17-10-16(12-22(30)31)21-4-3-9-29(21)14-17/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3,(H,30,31)
InChIKeySYRZIEXWRATVPQ-UHFFFAOYSA-N
XLogP5.01
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid?
The IUPAC name of 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid (CID 118715124) is 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2cccn2c1)C(=O)C1CC1.
What is the InChIKey of 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid?
The InChIKey is SYRZIEXWRATVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-2-28(23(32)15-5-6-15)13-18-11-19(24(25,26)27)7-8-20(18)17-10-16(12-22(30)31)21-4-3-9-29(21)14-17/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid?
2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid has a molecular weight of 444.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid is sourced from PubChem (CID 118715124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).