6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C28H31F3N4O3 — CID 178097155

IUPAC6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3C3CC3)cc2c(=O)[nH]1
InChIInChI=1S/C28H31F3N4O3/c1-14-12-35(13-15(2)38-14)27(37)19-7-8-24(21(9-19)18-5-6-18)32-16(3)20-10-22-25(11-23(20)28(29,30)31)33-17(4)34-26(22)36/h7-11,14-16,18,32H,5-6,12-13H2,1-4H3,(H,33,34,36)/t14-,15+,16-/m0/s1
InChIKeyQLTAAPZCUBQILD-XHSDSOJGSA-N
MW528.58 g/mol
LogP5.55
Rot. Bonds5

About 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097155) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097155
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3C3CC3)cc2c(=O)[nH]1
InChIInChI=1S/C28H31F3N4O3/c1-14-12-35(13-15(2)38-14)27(37)19-7-8-24(21(9-19)18-5-6-18)32-16(3)20-10-22-25(11-23(20)28(29,30)31)33-17(4)34-26(22)36/h7-11,14-16,18,32H,5-6,12-13H2,1-4H3,(H,33,34,36)/t14-,15+,16-/m0/s1
InChIKeyQLTAAPZCUBQILD-XHSDSOJGSA-N
XLogP5.55
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097155) is 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3C3CC3)cc2c(=O)[nH]1.
What is the InChIKey of 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is QLTAAPZCUBQILD-XHSDSOJGSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-14-12-35(13-15(2)38-14)27(37)19-7-8-24(21(9-19)18-5-6-18)32-16(3)20-10-22-25(11-23(20)28(29,30)31)33-17(4)34-26(22)36/h7-11,14-16,18,32H,5-6,12-13H2,1-4H3,(H,33,34,36)/t14-,15+,16-/m0/s1.
What are the key properties of 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 528.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).