tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H31F3N4O3 — CID 175848492

IUPACtert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Nc1nc(=O)n(C)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N4O3/c1-17(19-7-6-8-21(15-19)28(29,30)31)32-24-22-16-20(9-10-23(22)34(5)25(36)33-24)18-11-13-35(14-12-18)26(37)38-27(2,3)4/h6-11,15-17H,12-14H2,1-5H3,(H,32,33,36)
InChIKeyARZFIMVREMXBBP-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.15
Rot. Bonds4

About tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175848492) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175848492
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Nametert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Nc1nc(=O)n(C)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N4O3/c1-17(19-7-6-8-21(15-19)28(29,30)31)32-24-22-16-20(9-10-23(22)34(5)25(36)33-24)18-11-13-35(14-12-18)26(37)38-27(2,3)4/h6-11,15-17H,12-14H2,1-5H3,(H,32,33,36)
InChIKeyARZFIMVREMXBBP-UHFFFAOYSA-N
XLogP6.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175498908
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 147221176
tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159815368
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71257282
(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone
CID 155686478
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170759021
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175848492) is tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(Nc1nc(=O)n(C)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ARZFIMVREMXBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-17(19-7-6-8-21(15-19)28(29,30)31)32-24-22-16-20(9-10-23(22)34(5)25(36)33-24)18-11-13-35(14-12-18)26(37)38-27(2,3)4/h6-11,15-17H,12-14H2,1-5H3,(H,32,33,36).
What are the key properties of tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 528.58 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175848492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).