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

C32H28F6N4O4 — CID 135360568

IUPAC4-[(1S)-1-[[(3S)-3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)C[C@H]2COCc1ccccc1)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)/t19-,25-/m0/s1
InChIKeyAKQLZYAUSRJEQA-DFBJGRDBSA-N
MW646.59 g/mol
LogP6.89
Rot. Bonds10

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

4-[(1S)-1-[[(3S)-3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 135360568) has the molecular formula C32H28F6N4O4 and a molecular weight of 646.59 g/mol. Its IUPAC name is 4-[(1S)-1-[[(3S)-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-[(1S)-1-[[(3S)-3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID135360568
Molecular FormulaC32H28F6N4O4
Molecular Weight646.59 g/mol
Exact Mass646.20
IUPAC Name4-[(1S)-1-[[(3S)-3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)C[C@H]2COCc1ccccc1)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)/t19-,25-/m0/s1
InChIKeyAKQLZYAUSRJEQA-DFBJGRDBSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(3S)-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-[(1S)-1-[[(3S)-3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 135360568) is 4-[(1S)-1-[[(3S)-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-[(1S)-1-[[(3S)-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-[(1S)-1-[[(3S)-3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)C[C@H]2COCc1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[(3S)-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-DFBJGRDBSA-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)/t19-,25-/m0/s1.
What are the key properties of 4-[(1S)-1-[[(3S)-3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(3S)-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-[(1S)-1-[[(3S)-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 135360568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).