3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride

C30H26BrClF3N3O3 — CID 161237443

IUPAC3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
SMILESCc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1cccc(Br)c1C(F)(F)F.Cl
InChIInChI=1S/C30H25BrF3N3O3.ClH/c1-15-11-18(6-8-21(15)23-3-2-4-24(31)26(23)30(32,33)34)28-36-27(37-40-28)17-5-9-22-16(12-17)7-10-25(22)35-20-13-19(14-20)29(38)39;/h2-6,8-9,11-12,19-20,25,35H,7,10,13-14H2,1H3,(H,38,39);1H
InChIKeyBJWWCLVOJRABTG-UHFFFAOYSA-N
MW648.91 g/mol
LogP8.02
Rot. Bonds6

About 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride

3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride (PubChem CID 161237443) has the molecular formula C30H26BrClF3N3O3 and a molecular weight of 648.91 g/mol. Its IUPAC name is 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
PubChem CID161237443
Molecular FormulaC30H26BrClF3N3O3
Molecular Weight648.91 g/mol
Exact Mass647.08
IUPAC Name3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
SMILESCc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1cccc(Br)c1C(F)(F)F.Cl
InChIInChI=1S/C30H25BrF3N3O3.ClH/c1-15-11-18(6-8-21(15)23-3-2-4-24(31)26(23)30(32,33)34)28-36-27(37-40-28)17-5-9-22-16(12-17)7-10-25(22)35-20-13-19(14-20)29(38)39;/h2-6,8-9,11-12,19-20,25,35H,7,10,13-14H2,1H3,(H,38,39);1H
InChIKeyBJWWCLVOJRABTG-UHFFFAOYSA-N
XLogP8.02
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride with MolForge

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Related Compounds

3-[[5-[5-[4-[3-chloro-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
CID 160646529
3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
CID 158826976
3-[[5-[5-[4-(2-cyanophenyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
CID 159959366
3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
CID 158351570
3-[[(1S)-5-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carbaldehyde
CID 89128267
N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 139412881
cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
CID 67369354
2,2-difluoro-N-[(1R)-5-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 139412601
2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 58083442
1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-pyrimidin-2-ylurea
CID 139412282
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
(R)-2-methyl-N-[(1R)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]propane-2-sulfinamide
CID 170957742

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride (CID 161237443) is 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride is Cc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1cccc(Br)c1C(F)(F)F.Cl.
What is the InChIKey of 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?
The InChIKey is BJWWCLVOJRABTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrF3N3O3.ClH/c1-15-11-18(6-8-21(15)23-3-2-4-24(31)26(23)30(32,33)34)28-36-27(37-40-28)17-5-9-22-16(12-17)7-10-25(22)35-20-13-19(14-20)29(38)39;/h2-6,8-9,11-12,19-20,25,35H,7,10,13-14H2,1H3,(H,38,39);1H.
What are the key properties of 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?
3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride has a molecular weight of 648.91 g/mol, XLogP of 8.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-[4-[3-bromo-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 161237443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).