tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate

C25H28F3N3O3 — CID 178098248

IUPACtert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
SMILESCCc1nc2cc(C(F)(F)F)c([C@@H](CC)Nc3ccc(C(=O)OC(C)(C)C)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C25H28F3N3O3/c1-6-19(29-15-10-8-14(9-11-15)23(33)34-24(3,4)5)16-12-17-20(13-18(16)25(26,27)28)30-21(7-2)31-22(17)32/h8-13,19,29H,6-7H2,1-5H3,(H,30,31,32)/t19-/m1/s1
InChIKeyMVOMNLYUUVFHFW-LJQANCHMSA-N
MW475.51 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate

tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate (PubChem CID 178098248) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
PubChem CID178098248
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Nametert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
SMILESCCc1nc2cc(C(F)(F)F)c([C@@H](CC)Nc3ccc(C(=O)OC(C)(C)C)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C25H28F3N3O3/c1-6-19(29-15-10-8-14(9-11-15)23(33)34-24(3,4)5)16-12-17-20(13-18(16)25(26,27)28)30-21(7-2)31-22(17)32/h8-13,19,29H,6-7H2,1-5H3,(H,30,31,32)/t19-/m1/s1
InChIKeyMVOMNLYUUVFHFW-LJQANCHMSA-N
XLogP6.02
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178098043
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737
2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098141
6-[(1S)-1-[2-fluoro-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]propyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098205
2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113
ethane;2-ethyl-6-(trifluoromethoxy)-3H-quinazolin-4-one
CID 144970353
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274
methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate
CID 178097626
2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097562
2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate (CID 178098248) is tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate is CCc1nc2cc(C(F)(F)F)c([C@@H](CC)Nc3ccc(C(=O)OC(C)(C)C)cc3)cc2c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate?
The InChIKey is MVOMNLYUUVFHFW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-6-19(29-15-10-8-14(9-11-15)23(33)34-24(3,4)5)16-12-17-20(13-18(16)25(26,27)28)30-21(7-2)31-22(17)32/h8-13,19,29H,6-7H2,1-5H3,(H,30,31,32)/t19-/m1/s1.
What are the key properties of tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate?
tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate has a molecular weight of 475.51 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate is sourced from PubChem (CID 178098248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).