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

C26H21ClF3N3O2 — CID 162225654

IUPAC3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
SMILESCC1(C)CCN(c2ccc(C3=NOC(=O)C3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)nc3)cc21
InChIInChI=1S/C26H21ClF3N3O2/c1-25(2)9-10-33(17-5-6-18(20(27)12-17)21-13-24(34)35-32-21)22-7-3-15(11-19(22)25)16-4-8-23(31-14-16)26(28,29)30/h3-8,11-12,14H,9-10,13H2,1-2H3
InChIKeyZUSMCCYZEBBPRT-UHFFFAOYSA-N
MW499.92 g/mol
LogP6.89
Rot. Bonds3

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

3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one (PubChem CID 162225654) 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-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-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-oxazol-5-one
PubChem CID162225654
Molecular FormulaC26H21ClF3N3O2
Molecular Weight499.92 g/mol
Exact Mass499.13
IUPAC Name3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
SMILESCC1(C)CCN(c2ccc(C3=NOC(=O)C3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)nc3)cc21
InChIInChI=1S/C26H21ClF3N3O2/c1-25(2)9-10-33(17-5-6-18(20(27)12-17)21-13-24(34)35-32-21)22-7-3-15(11-19(22)25)16-4-8-23(31-14-16)26(28,29)30/h3-8,11-12,14H,9-10,13H2,1-2H3
InChIKeyZUSMCCYZEBBPRT-UHFFFAOYSA-N
XLogP6.89
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

CID 10276441
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CID 135926476
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CID 136932223
CID 136932223
CID 136932226
CID 136932226
CID 147556435
CID 147556435
CID 147747868
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CID 157440810
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CID 160402455
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CID 163972668
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CID 170044449
CID 170044449

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-oxazol-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-oxazol-5-one (CID 162225654) is 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-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-oxazol-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-oxazol-5-one is CC1(C)CCN(c2ccc(C3=NOC(=O)C3)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-oxazol-5-one?
The InChIKey is ZUSMCCYZEBBPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2/c1-25(2)9-10-33(17-5-6-18(20(27)12-17)21-13-24(34)35-32-21)22-7-3-15(11-19(22)25)16-4-8-23(31-14-16)26(28,29)30/h3-8,11-12,14H,9-10,13H2,1-2H3.
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-oxazol-5-one?
3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one has a molecular weight of 499.92 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 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-oxazol-5-one is sourced from PubChem (CID 162225654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).