7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione

C26H20F3N3O2S — CID 145112325

IUPAC7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)c2cc(-c3nc(-c4ccncc4)cs3)c(=O)n(-c3ccccc3C(F)(F)F)c2C1
InChIInChI=1S/C26H20F3N3O2S/c1-25(2)12-21-16(22(33)13-25)11-17(23-31-19(14-35-23)15-7-9-30-10-8-15)24(34)32(21)20-6-4-3-5-18(20)26(27,28)29/h3-11,14H,12-13H2,1-2H3
InChIKeyADULBSJPWZWPII-UHFFFAOYSA-N
MW495.53 g/mol
LogP6.20
Rot. Bonds3

About 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione

7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione (PubChem CID 145112325) has the molecular formula C26H20F3N3O2S and a molecular weight of 495.53 g/mol. Its IUPAC name is 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione
PubChem CID145112325
Molecular FormulaC26H20F3N3O2S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC Name7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)c2cc(-c3nc(-c4ccncc4)cs3)c(=O)n(-c3ccccc3C(F)(F)F)c2C1
InChIInChI=1S/C26H20F3N3O2S/c1-25(2)12-21-16(22(33)13-25)11-17(23-31-19(14-35-23)15-7-9-30-10-8-15)24(34)32(21)20-6-4-3-5-18(20)26(27,28)29/h3-11,14H,12-13H2,1-2H3
InChIKeyADULBSJPWZWPII-UHFFFAOYSA-N
XLogP6.20
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione?
The IUPAC name of 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione (CID 145112325) is 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione?
The canonical SMILES for 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione is CC1(C)CC(=O)c2cc(-c3nc(-c4ccncc4)cs3)c(=O)n(-c3ccccc3C(F)(F)F)c2C1.
What is the InChIKey of 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione?
The InChIKey is ADULBSJPWZWPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2S/c1-25(2)12-21-16(22(33)13-25)11-17(23-31-19(14-35-23)15-7-9-30-10-8-15)24(34)32(21)20-6-4-3-5-18(20)26(27,28)29/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione?
7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione has a molecular weight of 495.53 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-6,8-dihydroquinoline-2,5-dione is sourced from PubChem (CID 145112325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).