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

C23H24F3N3O3 — CID 178098058

IUPACtert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)OC(C)(C)C)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C23H24F3N3O3/c1-12(27-15-8-6-14(7-9-15)21(31)32-22(3,4)5)16-10-17-19(11-18(16)23(24,25)26)28-13(2)29-20(17)30/h6-12,27H,1-5H3,(H,28,29,30)/t12-/m0/s1
InChIKeyQTJKMBWNASXNPF-LBPRGKRZSA-N
MW447.46 g/mol
LogP5.38
Rot. Bonds4

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

tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate (PubChem CID 178098058) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
PubChem CID178098058
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Nametert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)OC(C)(C)C)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C23H24F3N3O3/c1-12(27-15-8-6-14(7-9-15)21(31)32-22(3,4)5)16-10-17-19(11-18(16)23(24,25)26)28-13(2)29-20(17)30/h6-12,27H,1-5H3,(H,28,29,30)/t12-/m0/s1
InChIKeyQTJKMBWNASXNPF-LBPRGKRZSA-N
XLogP5.38
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178098043
tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178098248
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
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
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
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]piperidine-3-carboxylic acid
CID 178098284
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 178097854
(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 178098403
2-methyl-6-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098370
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate (CID 178098058) is tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)OC(C)(C)C)cc3)cc2c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate?
The InChIKey is QTJKMBWNASXNPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-12(27-15-8-6-14(7-9-15)21(31)32-22(3,4)5)16-10-17-19(11-18(16)23(24,25)26)28-13(2)29-20(17)30/h6-12,27H,1-5H3,(H,28,29,30)/t12-/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate?
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate has a molecular weight of 447.46 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate is sourced from PubChem (CID 178098058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).