3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C26H21ClF3N3O2 — CID 135926475

IUPAC3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C26H21ClF3N3O2/c1-25(2)11-12-33(18-8-9-19(21(27)14-18)23-31-24(34)35-32-23)22-10-5-16(13-20(22)25)15-3-6-17(7-4-15)26(28,29)30/h3-10,13-14H,11-12H2,1-2H3,(H,31,32,34)
InChIKeyDFMUCIUDWFSYIN-UHFFFAOYSA-N
MW499.92 g/mol
LogP7.19
Rot. Bonds3

About 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926475) has the molecular formula C26H21ClF3N3O2 and a molecular weight of 499.92 g/mol. Its IUPAC name is 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135926475
Molecular FormulaC26H21ClF3N3O2
Molecular Weight499.92 g/mol
Exact Mass499.13
IUPAC Name3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C26H21ClF3N3O2/c1-25(2)11-12-33(18-8-9-19(21(27)14-18)23-31-24(34)35-32-23)22-10-5-16(13-20(22)25)15-3-6-17(7-4-15)26(28,29)30/h3-10,13-14H,11-12H2,1-2H3,(H,31,32,34)
InChIKeyDFMUCIUDWFSYIN-UHFFFAOYSA-N
XLogP7.19
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 88564756
3-{4-[4-Amino-6-(4-trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-2-chloro-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926477
3-{4-[6-(4-Trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926521
[1-[3-Chloro-4-(5-oxo-4,5-dihydro-[1,2,4]oxadiazol-3-yl)-phenyl]-6-(4-trifluoromethyl-phenyl)-1,2,3,4-tetrahydro-quinolin-4-yl]-carbamic acid tert-butyl ester
CID 136340049
3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136340050
3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136595171
3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932221
3-[2-chloro-4-[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932225
3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932228
3-[2-chloro-4-[4,4-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932233
[1-[3-chloro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 140203103
[[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine
CID 143907410

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135926475) is 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DFMUCIUDWFSYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2/c1-25(2)11-12-33(18-8-9-19(21(27)14-18)23-31-24(34)35-32-23)22-10-5-16(13-20(22)25)15-3-6-17(7-4-15)26(28,29)30/h3-10,13-14H,11-12H2,1-2H3,(H,31,32,34).
What are the key properties of 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 499.92 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).