3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one

C24H18ClF3N4O2 — CID 136932228

IUPAC3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESNC1CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2c(-c3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C24H18ClF3N4O2/c25-19-12-15(8-9-17(19)22-30-23(33)34-31-22)32-11-10-20(29)18-3-1-2-16(21(18)32)13-4-6-14(7-5-13)24(26,27)28/h1-9,12,20H,10-11,29H2,(H,30,31,33)
InChIKeyBVQWLGHQBAQQOO-UHFFFAOYSA-N
MW486.88 g/mol
LogP5.91
Rot. Bonds3

About 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136932228) has the molecular formula C24H18ClF3N4O2 and a molecular weight of 486.88 g/mol. Its IUPAC name is 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136932228
Molecular FormulaC24H18ClF3N4O2
Molecular Weight486.88 g/mol
Exact Mass486.11
IUPAC Name3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESNC1CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2c(-c3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C24H18ClF3N4O2/c25-19-12-15(8-9-17(19)22-30-23(33)34-31-22)32-11-10-20(29)18-3-1-2-16(21(18)32)13-4-6-14(7-5-13)24(26,27)28/h1-9,12,20H,10-11,29H2,(H,30,31,33)
InChIKeyBVQWLGHQBAQQOO-UHFFFAOYSA-N
XLogP5.91
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 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) is 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one is NC1CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2c(-c3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BVQWLGHQBAQQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2/c25-19-12-15(8-9-17(19)22-30-23(33)34-31-22)32-11-10-20(29)18-3-1-2-16(21(18)32)13-4-6-14(7-5-13)24(26,27)28/h1-9,12,20H,10-11,29H2,(H,30,31,33).
What are the key properties of 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 486.88 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136932228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).