6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

C25H29F3N4O2 — CID 139311539

IUPAC6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCNc1ccc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)cc1
InChIInChI=1S/C25H29F3N4O2/c1-16-21(24(33)34)14-22-20(18-4-6-19(29-3)7-5-18)8-9-32(22)23(16)17(2)31-12-10-30(11-13-31)15-25(26,27)28/h4-9,14,17,29H,10-13,15H2,1-3H3,(H,33,34)
InChIKeyKVXLTBRDOBKTOS-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.90
Rot. Bonds6

About 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 139311539) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID139311539
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCNc1ccc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)cc1
InChIInChI=1S/C25H29F3N4O2/c1-16-21(24(33)34)14-22-20(18-4-6-19(29-3)7-5-18)8-9-32(22)23(16)17(2)31-12-10-30(11-13-31)15-25(26,27)28/h4-9,14,17,29H,10-13,15H2,1-3H3,(H,33,34)
InChIKeyKVXLTBRDOBKTOS-UHFFFAOYSA-N
XLogP4.90
TPSA60.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 139311539) is 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is CNc1ccc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)cc1.
What is the InChIKey of 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is KVXLTBRDOBKTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-16-21(24(33)34)14-22-20(18-4-6-19(29-3)7-5-18)8-9-32(22)23(16)17(2)31-12-10-30(11-13-31)15-25(26,27)28/h4-9,14,17,29H,10-13,15H2,1-3H3,(H,33,34).
What are the key properties of 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[4-(methylamino)phenyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 139311539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).