ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate

C24H26F3N3O2 — CID 135176684

IUPACethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate
SMILESCCOC(=O)CC(C)c1ccc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C24H26F3N3O2/c1-5-32-22(31)11-14(2)17-9-10-21-20(13-17)23(30-16(4)29-21)28-15(3)18-7-6-8-19(12-18)24(25,26)27/h6-10,12-15H,5,11H2,1-4H3,(H,28,29,30)/t14?,15-/m1/s1
InChIKeyACFRAGCYWXCWLW-YSSOQSIOSA-N
MW445.49 g/mol
LogP6.19
Rot. Bonds7

About ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate

ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate (PubChem CID 135176684) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate
PubChem CID135176684
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Nameethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate
SMILESCCOC(=O)CC(C)c1ccc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C24H26F3N3O2/c1-5-32-22(31)11-14(2)17-9-10-21-20(13-17)23(30-16(4)29-21)28-15(3)18-7-6-8-19(12-18)24(25,26)27/h6-10,12-15H,5,11H2,1-4H3,(H,28,29,30)/t14?,15-/m1/s1
InChIKeyACFRAGCYWXCWLW-YSSOQSIOSA-N
XLogP6.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate?
The IUPAC name of ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate (CID 135176684) is ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate.
What is the SMILES notation for ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate?
The canonical SMILES for ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate is CCOC(=O)CC(C)c1ccc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate?
The InChIKey is ACFRAGCYWXCWLW-YSSOQSIOSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-5-32-22(31)11-14(2)17-9-10-21-20(13-17)23(30-16(4)29-21)28-15(3)18-7-6-8-19(12-18)24(25,26)27/h6-10,12-15H,5,11H2,1-4H3,(H,28,29,30)/t14?,15-/m1/s1.
What are the key properties of ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate?
ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate has a molecular weight of 445.49 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate is sourced from PubChem (CID 135176684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).