6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one

C23H23F3N2O4 — CID 163410386

IUPAC6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
SMILESCc1c([C@H](O)C2[C@H](O)CCC[C@H]2O)ccc2nc(C(F)(F)F)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H23F3N2O4/c1-12-14(20(31)19-16(29)8-5-9-17(19)30)10-11-15-18(12)21(32)28(13-6-3-2-4-7-13)22(27-15)23(24,25)26/h2-4,6-7,10-11,16-17,19-20,29-31H,5,8-9H2,1H3/t16-,17-,20+/m1/s1
InChIKeyLHKGJSGOOREXQT-HLIPFELVSA-N
MW448.44 g/mol
LogP3.27
Rot. Bonds3

About 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one

6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one (PubChem CID 163410386) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
PubChem CID163410386
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
SMILESCc1c([C@H](O)C2[C@H](O)CCC[C@H]2O)ccc2nc(C(F)(F)F)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H23F3N2O4/c1-12-14(20(31)19-16(29)8-5-9-17(19)30)10-11-15-18(12)21(32)28(13-6-3-2-4-7-13)22(27-15)23(24,25)26/h2-4,6-7,10-11,16-17,19-20,29-31H,5,8-9H2,1H3/t16-,17-,20+/m1/s1
InChIKeyLHKGJSGOOREXQT-HLIPFELVSA-N
XLogP3.27
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one with MolForge

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Related Compounds

2-[Hydroxy-[5-methyl-4-oxo-3-phenyl-2-(trifluoromethyl)quinazolin-6-yl]methylidene]cyclohexane-1,3-dione
CID 163321780
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,6-dimethylquinazolin-4-one
CID 10006386
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one
CID 10051322
3-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 10053170
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one
CID 10074910
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylquinazolin-4-one
CID 10097167
2-Benzyl-7-fluoro-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylquinazolin-4-one
CID 10097847
2-Benzyl-3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,6-dimethylquinazolin-4-one
CID 10255627
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylquinazolin-4-one
CID 10458360
2-[(2,4-Dimethylphenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]quinazolin-4-one
CID 88074385
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]quinazolin-4-one
CID 88074439
2-Benzyl-3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one
CID 88074501

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one (CID 163410386) is 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one is Cc1c([C@H](O)C2[C@H](O)CCC[C@H]2O)ccc2nc(C(F)(F)F)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one?
The InChIKey is LHKGJSGOOREXQT-HLIPFELVSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-12-14(20(31)19-16(29)8-5-9-17(19)30)10-11-15-18(12)21(32)28(13-6-3-2-4-7-13)22(27-15)23(24,25)26/h2-4,6-7,10-11,16-17,19-20,29-31H,5,8-9H2,1H3/t16-,17-,20+/m1/s1.
What are the key properties of 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one?
6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one has a molecular weight of 448.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-[(2R,6R)-2,6-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 163410386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).