1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid

C30H25F3N2O3 — CID 166171458

IUPAC1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)c2c(-c3cccc(C(F)(F)F)c3)c(CCc3ccccc3)cc(=O)n21
InChIInChI=1S/C30H25F3N2O3/c31-30(32,33)24-13-7-12-22(16-24)27-23(15-14-20-8-3-1-4-9-20)17-26(36)35-25(29(37)38)19-34(28(27)35)18-21-10-5-2-6-11-21/h1-13,16-17,25H,14-15,18-19H2,(H,37,38)
InChIKeyDFXMPZFNDBNMRP-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.97
Rot. Bonds7

About 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid

1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 166171458) has the molecular formula C30H25F3N2O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID166171458
Molecular FormulaC30H25F3N2O3
Molecular Weight518.54 g/mol
Exact Mass518.18
IUPAC Name1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)c2c(-c3cccc(C(F)(F)F)c3)c(CCc3ccccc3)cc(=O)n21
InChIInChI=1S/C30H25F3N2O3/c31-30(32,33)24-13-7-12-22(16-24)27-23(15-14-20-8-3-1-4-9-20)17-26(36)35-25(29(37)38)19-34(28(27)35)18-21-10-5-2-6-11-21/h1-13,16-17,25H,14-15,18-19H2,(H,37,38)
InChIKeyDFXMPZFNDBNMRP-UHFFFAOYSA-N
XLogP5.97
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171581
6-chloro-1-[(2-cyanophenyl)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171385
(3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 70690188
(3R)-7-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 52916355
2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171565
2-butyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171574
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
7-bromo-2-[(4-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 172833410
7-ethyl-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171393
2-[4-methoxycarbonyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazin-2-yl]acetic acid
CID 163534436

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid (CID 166171458) is 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)c2c(-c3cccc(C(F)(F)F)c3)c(CCc3ccccc3)cc(=O)n21.
What is the InChIKey of 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is DFXMPZFNDBNMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O3/c31-30(32,33)24-13-7-12-22(16-24)27-23(15-14-20-8-3-1-4-9-20)17-26(36)35-25(29(37)38)19-34(28(27)35)18-21-10-5-2-6-11-21/h1-13,16-17,25H,14-15,18-19H2,(H,37,38).
What are the key properties of 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 518.54 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 166171458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).