4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C32H28F6N4O4 — CID 129047543

IUPAC4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H28F6N4O4/c1-19(22-10-12-23(13-11-22)30(44)45)39-28(43)26-27(32(36,37)38)40-42-25(18-46-17-20-6-3-2-4-7-20)16-41(29(26)42)15-21-8-5-9-24(14-21)31(33,34)35/h2-14,19,25H,15-18H2,1H3,(H,39,43)(H,44,45)
InChIKeyAKQLZYAUSRJEQA-UHFFFAOYSA-N
MW646.59 g/mol
LogP6.89
Rot. Bonds10

About 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129047543) has the molecular formula C32H28F6N4O4 and a molecular weight of 646.59 g/mol. Its IUPAC name is 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129047543
Molecular FormulaC32H28F6N4O4
Molecular Weight646.59 g/mol
Exact Mass646.20
IUPAC Name4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H28F6N4O4/c1-19(22-10-12-23(13-11-22)30(44)45)39-28(43)26-27(32(36,37)38)40-42-25(18-46-17-20-6-3-2-4-7-20)16-41(29(26)42)15-21-8-5-9-24(14-21)31(33,34)35/h2-14,19,25H,15-18H2,1H3,(H,39,43)(H,44,45)
InChIKeyAKQLZYAUSRJEQA-UHFFFAOYSA-N
XLogP6.89
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

US10323022, Example 121
CID 71015396
US10323022, Example 161
CID 71015576
4-[5-[[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid
CID 77981918
3-(Phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030652
4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030655
4-[1-[[1-[[4-(Bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030656
4-[1-[[1-[[4-(Dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030657
2-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030660
4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030661
2-Fluoro-4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030663
4-[2-Hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030664
4-[(1S)-1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030665

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129047543) is 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2COCc1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is AKQLZYAUSRJEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N4O4/c1-19(22-10-12-23(13-11-22)30(44)45)39-28(43)26-27(32(36,37)38)40-42-25(18-46-17-20-6-3-2-4-7-20)16-41(29(26)42)15-21-8-5-9-24(14-21)31(33,34)35/h2-14,19,25H,15-18H2,1H3,(H,39,43)(H,44,45).
What are the key properties of 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 646.59 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129047543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).