(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

C29H28ClF4N3O3 — CID 172795864

IUPAC(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
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)[C@H](C(=O)O)C(C)C)c(F)c3)no2)cc1C(F)(F)F.Cl
InChIInChI=1S/C29H27F4N3O3.ClH/c1-16(2)25(28(37)38)36(4)15-20-10-9-18(14-24(20)30)26-34-27(39-35-26)19-11-12-22(23(13-19)29(31,32)33)21-8-6-5-7-17(21)3;/h5-14,16,25H,15H2,1-4H3,(H,37,38);1H/t25-;/m0./s1
InChIKeyQESDCVLEBMGEHD-UQIIZPHYSA-N
MW578.01 g/mol
LogP7.50
Rot. Bonds8

About (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

(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 (PubChem CID 172795864) has the molecular formula C29H28ClF4N3O3 and a molecular weight of 578.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172795864
Molecular FormulaC29H28ClF4N3O3
Molecular Weight578.01 g/mol
Exact Mass577.18
IUPAC Name(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
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)[C@H](C(=O)O)C(C)C)c(F)c3)no2)cc1C(F)(F)F.Cl
InChIInChI=1S/C29H27F4N3O3.ClH/c1-16(2)25(28(37)38)36(4)15-20-10-9-18(14-24(20)30)26-34-27(39-35-26)19-11-12-22(23(13-19)29(31,32)33)21-8-6-5-7-17(21)3;/h5-14,16,25H,15H2,1-4H3,(H,37,38);1H/t25-;/m0./s1
InChIKeyQESDCVLEBMGEHD-UQIIZPHYSA-N
XLogP7.50
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.01
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56601976
(2S)-2-[methyl-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56602379
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
CID 56601174
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylbutanoic acid
CID 123463426
(2S)-2-[ethyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56599581
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083
tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66652848
(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
2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 149118876
tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate
CID 171760012

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)[C@H](C(=O)O)C(C)C)c(F)c3)no2)cc1C(F)(F)F.Cl.
What is the InChIKey of (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?
The InChIKey is QESDCVLEBMGEHD-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H27F4N3O3.ClH/c1-16(2)25(28(37)38)36(4)15-20-10-9-18(14-24(20)30)26-34-27(39-35-26)19-11-12-22(23(13-19)29(31,32)33)21-8-6-5-7-17(21)3;/h5-14,16,25H,15H2,1-4H3,(H,37,38);1H/t25-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 578.01 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172795864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).