3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C25H20ClF3N4O2 — CID 136932223

About 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136932223) has the molecular formula C25H20ClF3N4O2 and a molecular weight of 500.91 g/mol. Its IUPAC name is 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136932223
• Molecular Formula: C25H20ClF3N4O2
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.12
• IUPAC Name: 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1(C)CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2c(-c3ccc(C(F)(F)F)nc3)cccc21
• InChI: InChI=1S/C25H20ClF3N4O2/c1-24(2)10-11-33(15-7-8-17(19(26)12-15)22-31-23(34)35-32-22)21-16(4-3-5-18(21)24)14-6-9-20(30-13-14)25(27,28)29/h3-9,12-13H,10-11H2,1-2H3,(H,31,32,34)
• InChIKey: WGUHTDIMVZDWQP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136932223) is 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-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-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-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)c2c(-c3ccc(C(F)(F)F)nc3)cccc21.

What is the InChIKey of 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is WGUHTDIMVZDWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c1-24(2)10-11-33(15-7-8-17(19(26)12-15)22-31-23(34)35-32-22)21-16(4-3-5-18(21)24)14-6-9-20(30-13-14)25(27,28)29/h3-9,12-13H,10-11H2,1-2H3,(H,31,32,34).

What are the key properties of 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 500.91 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[4,4-dimethyl-8-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136932223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).