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

C25H20ClF3N4O2 — CID 135926476

IUPAC3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-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)nc3)cc21
InChIInChI=1S/C25H20ClF3N4O2/c1-24(2)9-10-33(16-5-6-17(19(26)12-16)22-31-23(34)35-32-22)20-7-3-14(11-18(20)24)15-4-8-21(30-13-15)25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,31,32,34)
InChIKeyZZHSTHMEALHILR-UHFFFAOYSA-N
MW500.91 g/mol
LogP6.58
Rot. Bonds3

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

3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926476) 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-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135926476
Molecular FormulaC25H20ClF3N4O2
Molecular Weight500.91 g/mol
Exact Mass500.12
IUPAC Name3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-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)nc3)cc21
InChIInChI=1S/C25H20ClF3N4O2/c1-24(2)9-10-33(16-5-6-17(19(26)12-16)22-31-23(34)35-32-22)20-7-3-14(11-18(20)24)15-4-8-21(30-13-15)25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,31,32,34)
InChIKeyZZHSTHMEALHILR-UHFFFAOYSA-N
XLogP6.58
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 20494347
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CID 135926474
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CID 136932223
CID 136932223
CID 136932226
CID 136932226
CID 160402455
CID 160402455
CID 162225654
CID 162225654
CID 163580030
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CID 163972668
CID 163972668
CID 174612550
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CID 174612554
CID 174612554

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-6-[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-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135926476) is 3-[2-chloro-4-[4,4-dimethyl-6-[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-6-[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-6-[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)c2ccc(-c3ccc(C(F)(F)F)nc3)cc21.
What is the InChIKey of 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ZZHSTHMEALHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c1-24(2)9-10-33(16-5-6-17(19(26)12-16)22-31-23(34)35-32-22)20-7-3-14(11-18(20)24)15-4-8-21(30-13-15)25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,31,32,34).
What are the key properties of 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[4,4-dimethyl-6-[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-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).