5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione

C25H14F5N3O3 — CID 177182199

IUPAC5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione
SMILESO=C1c2ncc(C(F)(F)F)cc2C(c2ccc(OC(F)F)cc2)C(=O)N1c1ccc2ncccc2c1
InChIInChI=1S/C25H14F5N3O3/c26-24(27)36-17-6-3-13(4-7-17)20-18-11-15(25(28,29)30)12-32-21(18)23(35)33(22(20)34)16-5-8-19-14(10-16)2-1-9-31-19/h1-12,20,24H
InChIKeyCVWMEWUGWMVYRE-UHFFFAOYSA-N
MW499.40 g/mol
LogP5.57
Rot. Bonds4

About 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione

5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione (PubChem CID 177182199) has the molecular formula C25H14F5N3O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione
PubChem CID177182199
Molecular FormulaC25H14F5N3O3
Molecular Weight499.40 g/mol
Exact Mass499.10
IUPAC Name5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione
SMILESO=C1c2ncc(C(F)(F)F)cc2C(c2ccc(OC(F)F)cc2)C(=O)N1c1ccc2ncccc2c1
InChIInChI=1S/C25H14F5N3O3/c26-24(27)36-17-6-3-13(4-7-17)20-18-11-15(25(28,29)30)12-32-21(18)23(35)33(22(20)34)16-5-8-19-14(10-16)2-1-9-31-19/h1-12,20,24H
InChIKeyCVWMEWUGWMVYRE-UHFFFAOYSA-N
XLogP5.57
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione (CID 177182199) is 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione is O=C1c2ncc(C(F)(F)F)cc2C(c2ccc(OC(F)F)cc2)C(=O)N1c1ccc2ncccc2c1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione?
The InChIKey is CVWMEWUGWMVYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F5N3O3/c26-24(27)36-17-6-3-13(4-7-17)20-18-11-15(25(28,29)30)12-32-21(18)23(35)33(22(20)34)16-5-8-19-14(10-16)2-1-9-31-19/h1-12,20,24H.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione?
5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione has a molecular weight of 499.40 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-7-quinolin-6-yl-3-(trifluoromethyl)-5H-1,7-naphthyridine-6,8-dione is sourced from PubChem (CID 177182199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).