(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid

C21H16F6N2O4 — CID 87562841

IUPAC(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)[C@@H](CC1CC1)c1cc(OCC(F)(F)F)c(-c2ccc3nonc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N2O4/c22-20(23,24)9-32-17-8-12(13(19(30)31)5-10-1-2-10)6-14(21(25,26)27)18(17)11-3-4-15-16(7-11)29-33-28-15/h3-4,6-8,10,13H,1-2,5,9H2,(H,30,31)/t13-/m0/s1
InChIKeyKSZOTVWVRFQJKD-ZDUSSCGKSA-N
MW474.36 g/mol
LogP5.82
Rot. Bonds7

About (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid

(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid (PubChem CID 87562841) has the molecular formula C21H16F6N2O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
PubChem CID87562841
Molecular FormulaC21H16F6N2O4
Molecular Weight474.36 g/mol
Exact Mass474.10
IUPAC Name(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)[C@@H](CC1CC1)c1cc(OCC(F)(F)F)c(-c2ccc3nonc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N2O4/c22-20(23,24)9-32-17-8-12(13(19(30)31)5-10-1-2-10)6-14(21(25,26)27)18(17)11-3-4-15-16(7-11)29-33-28-15/h3-4,6-8,10,13H,1-2,5,9H2,(H,30,31)/t13-/m0/s1
InChIKeyKSZOTVWVRFQJKD-ZDUSSCGKSA-N
XLogP5.82
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87553375
2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
CID 66940365
3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66940838
1-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]cyclobutane-1-carboxylic acid
CID 66940860
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87697057
(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid
CID 87564387
3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 22315128
3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid
CID 66940755
ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 88589735
3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
CID 158637658
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
5-[2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole
CID 123601065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid (CID 87562841) is (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid is O=C(O)[C@@H](CC1CC1)c1cc(OCC(F)(F)F)c(-c2ccc3nonc3c2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is KSZOTVWVRFQJKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F6N2O4/c22-20(23,24)9-32-17-8-12(13(19(30)31)5-10-1-2-10)6-14(21(25,26)27)18(17)11-3-4-15-16(7-11)29-33-28-15/h3-4,6-8,10,13H,1-2,5,9H2,(H,30,31)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid?
(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 474.36 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 87562841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).