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

C26H28F3N3O3 — CID 135177143

IUPAC[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C26H28F3N3O3/c1-15(18-5-4-6-20(13-18)26(27,28)29)30-24-22-14-19(7-8-23(22)31-16(2)32-24)25(34)11-9-21(10-12-25)35-17(3)33/h4-8,13-15,21,34H,9-12H2,1-3H3,(H,30,31,32)/t15-,21?,25?/m1/s1
InChIKeyHUYHXYPWGPJHPM-QFQXGBBMSA-N
MW487.52 g/mol
LogP5.82
Rot. Bonds5

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

[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate (PubChem CID 135177143) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate
PubChem CID135177143
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C26H28F3N3O3/c1-15(18-5-4-6-20(13-18)26(27,28)29)30-24-22-14-19(7-8-23(22)31-16(2)32-24)25(34)11-9-21(10-12-25)35-17(3)33/h4-8,13-15,21,34H,9-12H2,1-3H3,(H,30,31,32)/t15-,21?,25?/m1/s1
InChIKeyHUYHXYPWGPJHPM-QFQXGBBMSA-N
XLogP5.82
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate?
The IUPAC name of [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate (CID 135177143) is [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate.
What is the SMILES notation for [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate?
The canonical SMILES for [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate is CC(=O)OC1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1.
What is the InChIKey of [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate?
The InChIKey is HUYHXYPWGPJHPM-QFQXGBBMSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-15(18-5-4-6-20(13-18)26(27,28)29)30-24-22-14-19(7-8-23(22)31-16(2)32-24)25(34)11-9-21(10-12-25)35-17(3)33/h4-8,13-15,21,34H,9-12H2,1-3H3,(H,30,31,32)/t15-,21?,25?/m1/s1.
What are the key properties of [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate?
[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate has a molecular weight of 487.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexyl] acetate is sourced from PubChem (CID 135177143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).