2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid

C21H20F3NO4 — CID 142176186

IUPAC2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid
SMILESCC(C)OC(Cc1ccc2c(c1)CN2C(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H20F3NO4/c1-12(2)29-18(20(27)28)10-13-3-8-17-15(9-13)11-25(17)19(26)14-4-6-16(7-5-14)21(22,23)24/h3-9,12,18H,10-11H2,1-2H3,(H,27,28)
InChIKeyYQAYBROHVKWKPG-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.29
Rot. Bonds6

About 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid

2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid (PubChem CID 142176186) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid
PubChem CID142176186
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid
SMILESCC(C)OC(Cc1ccc2c(c1)CN2C(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H20F3NO4/c1-12(2)29-18(20(27)28)10-13-3-8-17-15(9-13)11-25(17)19(26)14-4-6-16(7-5-14)21(22,23)24/h3-9,12,18H,10-11H2,1-2H3,(H,27,28)
InChIKeyYQAYBROHVKWKPG-UHFFFAOYSA-N
XLogP4.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
CID 142580229
3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 158471826
1-[[4-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 31843433
N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzamide
CID 15307981
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid
CID 162321419
2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
CID 142176289
methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate
CID 142193288
(3,4-dimethoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840202
[4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31844373
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid?
The IUPAC name of 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid (CID 142176186) is 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid.
What is the SMILES notation for 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid?
The canonical SMILES for 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid is CC(C)OC(Cc1ccc2c(c1)CN2C(=O)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid?
The InChIKey is YQAYBROHVKWKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-12(2)29-18(20(27)28)10-13-3-8-17-15(9-13)11-25(17)19(26)14-4-6-16(7-5-14)21(22,23)24/h3-9,12,18H,10-11H2,1-2H3,(H,27,28).
What are the key properties of 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid?
2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid has a molecular weight of 407.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid is sourced from PubChem (CID 142176186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).