2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid

C21H20F3N3O4 — CID 118515783

IUPAC2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid
SMILESCCc1cc(NC(=O)C2=C(c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@H]2O3)ccc1C(=O)O
InChIInChI=1S/C21H20F3N3O4/c1-3-10-8-11(4-5-12(10)20(29)30)25-19(28)18-15-7-6-14(31-15)17(18)13-9-16(21(22,23)24)26-27(13)2/h4-5,8-9,14-15H,3,6-7H2,1-2H3,(H,25,28)(H,29,30)/t14-,15+/m0/s1
InChIKeyPMEGYTKZHJLOSH-LSDHHAIUSA-N
MW435.40 g/mol
LogP3.65
Rot. Bonds5

About 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid

2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid (PubChem CID 118515783) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid
PubChem CID118515783
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid
SMILESCCc1cc(NC(=O)C2=C(c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@H]2O3)ccc1C(=O)O
InChIInChI=1S/C21H20F3N3O4/c1-3-10-8-11(4-5-12(10)20(29)30)25-19(28)18-15-7-6-14(31-15)17(18)13-9-16(21(22,23)24)26-27(13)2/h4-5,8-9,14-15H,3,6-7H2,1-2H3,(H,25,28)(H,29,30)/t14-,15+/m0/s1
InChIKeyPMEGYTKZHJLOSH-LSDHHAIUSA-N
XLogP3.65
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid (CID 118515783) is 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid is CCc1cc(NC(=O)C2=C(c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@H]2O3)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid?
The InChIKey is PMEGYTKZHJLOSH-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-3-10-8-11(4-5-12(10)20(29)30)25-19(28)18-15-7-6-14(31-15)17(18)13-9-16(21(22,23)24)26-27(13)2/h4-5,8-9,14-15H,3,6-7H2,1-2H3,(H,25,28)(H,29,30)/t14-,15+/m0/s1.
What are the key properties of 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid?
2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid has a molecular weight of 435.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118515783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).