3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide

C27H23F6N3O5S — CID 146297780

About 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide

3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide (PubChem CID 146297780) has the molecular formula C27H23F6N3O5S and a molecular weight of 615.55 g/mol. Its IUPAC name is 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide
• PubChem CID: 146297780
• Molecular Formula: C27H23F6N3O5S
• Molecular Weight: 615.55 g/mol
• Exact Mass: 615.13
• IUPAC Name: 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide
• SMILES: CN(C)C(=O)CCN1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2C1=O
• InChI: InChI=1S/C27H23F6N3O5S/c1-34(2)24(37)8-9-35-15-36(42(39,40)21-5-3-4-18(13-21)27(31,32)33)23-12-16(6-7-22(23)25(35)38)17-10-19(28)14-20(11-17)41-26(29)30/h3-7,10-14,26H,8-9,15H2,1-2H3
• InChIKey: GEYGYEGFHROHPN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide?

The IUPAC name of 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide (CID 146297780) is 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCN1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2C1=O.

What is the InChIKey of 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide?

The InChIKey is GEYGYEGFHROHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O5S/c1-34(2)24(37)8-9-35-15-36(42(39,40)21-5-3-4-18(13-21)27(31,32)33)23-12-16(6-7-22(23)25(35)38)17-10-19(28)14-20(11-17)41-26(29)30/h3-7,10-14,26H,8-9,15H2,1-2H3.

What are the key properties of 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide?

3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide has a molecular weight of 615.55 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 146297780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).