(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid

C27H24F3N3O3 — CID 56601976

IUPAC(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)[C@H](C)C(=O)O)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C27H24F3N3O3/c1-16-6-4-5-7-21(16)22-13-12-20(14-23(22)27(28,29)30)25-31-24(32-36-25)19-10-8-18(9-11-19)15-33(3)17(2)26(34)35/h4-14,17H,15H2,1-3H3,(H,34,35)/t17-/m1/s1
InChIKeyPKNPQIRFOBQLPU-QGZVFWFLSA-N
MW495.50 g/mol
LogP6.30
Rot. Bonds7

About (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid

(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid (PubChem CID 56601976) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
PubChem CID56601976
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)[C@H](C)C(=O)O)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C27H24F3N3O3/c1-16-6-4-5-7-21(16)22-13-12-20(14-23(22)27(28,29)30)25-31-24(32-36-25)19-10-8-18(9-11-19)15-33(3)17(2)26(34)35/h4-14,17H,15H2,1-3H3,(H,34,35)/t17-/m1/s1
InChIKeyPKNPQIRFOBQLPU-QGZVFWFLSA-N
XLogP6.30
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[methyl-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56602379
(2S)-2-[ethyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56599581
(2S)-2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-3-methylbutanoic acid;hydrochloride
CID 172795864
(2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
CID 121306602
(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
CID 56600373
methyl 2-[methyl-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoate
CID 66652871
2-[[4-[5-[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46931454
N,N-dimethyl-1-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 25110275
tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 66652975
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083
4-[3-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,2-dimethylbutanoic acid
CID 162069078
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-3,3-dimethylbutanoic acid
CID 66678544

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid (CID 56601976) is (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)[C@H](C)C(=O)O)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
The InChIKey is PKNPQIRFOBQLPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-16-6-4-5-7-21(16)22-13-12-20(14-23(22)27(28,29)30)25-31-24(32-36-25)19-10-8-18(9-11-19)15-33(3)17(2)26(34)35/h4-14,17H,15H2,1-3H3,(H,34,35)/t17-/m1/s1.
What are the key properties of (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?
(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid has a molecular weight of 495.50 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 56601976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).