6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one

C26H20F3N3OS — CID 11619935

IUPAC6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one
SMILESCC1(C)CCc2nc(-c3ncc(-c4cc(-c5cccnc5)cc(C(F)(F)F)c4)s3)ccc2C1=O
InChIInChI=1S/C26H20F3N3OS/c1-25(2)8-7-20-19(23(25)33)5-6-21(32-20)24-31-14-22(34-24)17-10-16(15-4-3-9-30-13-15)11-18(12-17)26(27,28)29/h3-6,9-14H,7-8H2,1-2H3
InChIKeyJSFCRWMTLDHHLU-UHFFFAOYSA-N
MW479.53 g/mol
LogP7.11
Rot. Bonds3

About 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one

6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one (PubChem CID 11619935) has the molecular formula C26H20F3N3OS and a molecular weight of 479.53 g/mol. Its IUPAC name is 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one
PubChem CID11619935
Molecular FormulaC26H20F3N3OS
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one
SMILESCC1(C)CCc2nc(-c3ncc(-c4cc(-c5cccnc5)cc(C(F)(F)F)c4)s3)ccc2C1=O
InChIInChI=1S/C26H20F3N3OS/c1-25(2)8-7-20-19(23(25)33)5-6-21(32-20)24-31-14-22(34-24)17-10-16(15-4-3-9-30-13-15)11-18(12-17)26(27,28)29/h3-6,9-14H,7-8H2,1-2H3
InChIKeyJSFCRWMTLDHHLU-UHFFFAOYSA-N
XLogP7.11
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one?
The IUPAC name of 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one (CID 11619935) is 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one.
What is the SMILES notation for 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one?
The canonical SMILES for 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one is CC1(C)CCc2nc(-c3ncc(-c4cc(-c5cccnc5)cc(C(F)(F)F)c4)s3)ccc2C1=O.
What is the InChIKey of 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one?
The InChIKey is JSFCRWMTLDHHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3OS/c1-25(2)8-7-20-19(23(25)33)5-6-21(32-20)24-31-14-22(34-24)17-10-16(15-4-3-9-30-13-15)11-18(12-17)26(27,28)29/h3-6,9-14H,7-8H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one?
6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one has a molecular weight of 479.53 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one is sourced from PubChem (CID 11619935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).