2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid

C28H31F3N4O5 — CID 178097918

IUPAC2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
SMILESCc1nc2cc(C(F)(F)F)c(C(C)N(C)c3ccc(C(=O)N4CC(C)OC(C)C4)cc3)cc2c(=O)n1CC(=O)O
InChIInChI=1S/C28H31F3N4O5/c1-15-12-34(13-16(2)40-15)26(38)19-6-8-20(9-7-19)33(5)17(3)21-10-22-24(11-23(21)28(29,30)31)32-18(4)35(27(22)39)14-25(36)37/h6-11,15-17H,12-14H2,1-5H3,(H,36,37)
InChIKeyCCKLTOSFSXIIEG-UHFFFAOYSA-N
MW560.57 g/mol
LogP4.26
Rot. Bonds6

About 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid

2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid (PubChem CID 178097918) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
PubChem CID178097918
Molecular FormulaC28H31F3N4O5
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC Name2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
SMILESCc1nc2cc(C(F)(F)F)c(C(C)N(C)c3ccc(C(=O)N4CC(C)OC(C)C4)cc3)cc2c(=O)n1CC(=O)O
InChIInChI=1S/C28H31F3N4O5/c1-15-12-34(13-16(2)40-15)26(38)19-6-8-20(9-7-19)33(5)17(3)21-10-22-24(11-23(21)28(29,30)31)32-18(4)35(27(22)39)14-25(36)37/h6-11,15-17H,12-14H2,1-5H3,(H,36,37)
InChIKeyCCKLTOSFSXIIEG-UHFFFAOYSA-N
XLogP4.26
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The IUPAC name of 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid (CID 178097918) is 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid is Cc1nc2cc(C(F)(F)F)c(C(C)N(C)c3ccc(C(=O)N4CC(C)OC(C)C4)cc3)cc2c(=O)n1CC(=O)O.
What is the InChIKey of 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
The InChIKey is CCKLTOSFSXIIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5/c1-15-12-34(13-16(2)40-15)26(38)19-6-8-20(9-7-19)33(5)17(3)21-10-22-24(11-23(21)28(29,30)31)32-18(4)35(27(22)39)14-25(36)37/h6-11,15-17H,12-14H2,1-5H3,(H,36,37).
What are the key properties of 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid?
2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid has a molecular weight of 560.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid is sourced from PubChem (CID 178097918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).