1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol

C25H28F3N3O2 — CID 135176779

IUPAC1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3(O)CCC(O)CC3)cc(C)c2n1
InChIInChI=1S/C25H28F3N3O2/c1-14-11-19(24(33)9-7-20(32)8-10-24)13-21-22(14)30-16(3)31-23(21)29-15(2)17-5-4-6-18(12-17)25(26,27)28/h4-6,11-13,15,20,32-33H,7-10H2,1-3H3,(H,29,30,31)/t15-,20?,24?/m1/s1
InChIKeyAUAXFMDAMGLOKU-URIDEBFRSA-N
MW459.51 g/mol
LogP5.56
Rot. Bonds4

About 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol

1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol (PubChem CID 135176779) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol
PubChem CID135176779
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3(O)CCC(O)CC3)cc(C)c2n1
InChIInChI=1S/C25H28F3N3O2/c1-14-11-19(24(33)9-7-20(32)8-10-24)13-21-22(14)30-16(3)31-23(21)29-15(2)17-5-4-6-18(12-17)25(26,27)28/h4-6,11-13,15,20,32-33H,7-10H2,1-3H3,(H,29,30,31)/t15-,20?,24?/m1/s1
InChIKeyAUAXFMDAMGLOKU-URIDEBFRSA-N
XLogP5.56
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol (CID 135176779) is 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3(O)CCC(O)CC3)cc(C)c2n1.
What is the InChIKey of 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol?
The InChIKey is AUAXFMDAMGLOKU-URIDEBFRSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-14-11-19(24(33)9-7-20(32)8-10-24)13-21-22(14)30-16(3)31-23(21)29-15(2)17-5-4-6-18(12-17)25(26,27)28/h4-6,11-13,15,20,32-33H,7-10H2,1-3H3,(H,29,30,31)/t15-,20?,24?/m1/s1.
What are the key properties of 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol?
1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol has a molecular weight of 459.51 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 135176779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).