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

C26H20F3N3OS — CID 11612676

IUPAC7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(-c5cccnc5)cc(C(F)(F)F)c4)s3)nc2C1
InChIInChI=1S/C26H20F3N3OS/c1-25(2)11-21-19(22(33)12-25)5-6-20(32-21)24-31-14-23(34-24)17-8-16(15-4-3-7-30-13-15)9-18(10-17)26(27,28)29/h3-10,13-14H,11-12H2,1-2H3
InChIKeyOJULCORZRUNUSQ-UHFFFAOYSA-N
MW479.53 g/mol
LogP7.11
Rot. Bonds3

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

7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one (PubChem CID 11612676) has the molecular formula C26H20F3N3OS and a molecular weight of 479.53 g/mol. Its IUPAC name is 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one
PubChem CID11612676
Molecular FormulaC26H20F3N3OS
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(-c5cccnc5)cc(C(F)(F)F)c4)s3)nc2C1
InChIInChI=1S/C26H20F3N3OS/c1-25(2)11-21-19(22(33)12-25)5-6-20(32-21)24-31-14-23(34-24)17-8-16(15-4-3-7-30-13-15)9-18(10-17)26(27,28)29/h3-10,13-14H,11-12H2,1-2H3
InChIKeyOJULCORZRUNUSQ-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 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one?
The IUPAC name of 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one (CID 11612676) is 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one?
The canonical SMILES for 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(-c5cccnc5)cc(C(F)(F)F)c4)s3)nc2C1.
What is the InChIKey of 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one?
The InChIKey is OJULCORZRUNUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3OS/c1-25(2)11-21-19(22(33)12-25)5-6-20(32-21)24-31-14-23(34-24)17-8-16(15-4-3-7-30-13-15)9-18(10-17)26(27,28)29/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one?
7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-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 7,7-dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 11612676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).