(2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid

C56H50F6N4O6 — CID 158783416

IUPAC(2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid
SMILESCc1cc(-c2nc(-c3ccc([C@@H](C)C[C@H](C)C(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F.Cc1cc(-c2nc(-c3ccc([C@H](C)C[C@@H](C)C(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/2C28H25F3N2O3/c2*1-16(14-18(3)27(34)35)19-8-10-20(11-9-19)25-32-26(36-33-25)21-12-13-22(17(2)15-21)23-6-4-5-7-24(23)28(29,30)31/h2*4-13,15-16,18H,14H2,1-3H3,(H,34,35)/t2*16-,18-/m10/s1
InChIKeyIRJHYQQSADJAKC-LFNLIUGZSA-N
MW989.03 g/mol
LogP15.22
Rot. Bonds14

About (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid

(2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid (PubChem CID 158783416) has the molecular formula C56H50F6N4O6 and a molecular weight of 989.03 g/mol. Its IUPAC name is (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid
PubChem CID158783416
Molecular FormulaC56H50F6N4O6
Molecular Weight989.03 g/mol
Exact Mass988.36
IUPAC Name(2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid
SMILESCc1cc(-c2nc(-c3ccc([C@@H](C)C[C@H](C)C(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F.Cc1cc(-c2nc(-c3ccc([C@H](C)C[C@@H](C)C(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/2C28H25F3N2O3/c2*1-16(14-18(3)27(34)35)19-8-10-20(11-9-19)25-32-26(36-33-25)21-12-13-22(17(2)15-21)23-6-4-5-7-24(23)28(29,30)31/h2*4-13,15-16,18H,14H2,1-3H3,(H,34,35)/t2*16-,18-/m10/s1
InChIKeyIRJHYQQSADJAKC-LFNLIUGZSA-N
XLogP15.22
TPSA152.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.03
LogP ≤ 515.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid with MolForge

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Related Compounds

3-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412882
4-[5-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 155513060
4-[5-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747338
Unii-ZU57hfi5YM
CID 46932843
4-[3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62925494
3-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 46829700
2-[7-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 46829719
6-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)hexanoic acid
CID 44412827
2-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)acetic acid
CID 44412854
4-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)butanoic acid
CID 44412883
4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylbenzoic acid
CID 44412962
2-Fluoro-4-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]benzoic acid
CID 137644547

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid?
The IUPAC name of (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid (CID 158783416) is (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid.
What is the SMILES notation for (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid?
The canonical SMILES for (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid is Cc1cc(-c2nc(-c3ccc([C@@H](C)C[C@H](C)C(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F.Cc1cc(-c2nc(-c3ccc([C@H](C)C[C@@H](C)C(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid?
The InChIKey is IRJHYQQSADJAKC-LFNLIUGZSA-N. The full InChI is InChI=1S/2C28H25F3N2O3/c2*1-16(14-18(3)27(34)35)19-8-10-20(11-9-19)25-32-26(36-33-25)21-12-13-22(17(2)15-21)23-6-4-5-7-24(23)28(29,30)31/h2*4-13,15-16,18H,14H2,1-3H3,(H,34,35)/t2*16-,18-/m10/s1.
What are the key properties of (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid?
(2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid has a molecular weight of 989.03 g/mol, XLogP of 15.22, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid;(2R,4R)-2-methyl-4-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pentanoic acid is sourced from PubChem (CID 158783416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).