5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol

C22H20F5N3O — CID 68680394

IUPAC5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
SMILESCc1ncc2c(NC3c4c(F)ccc(F)c4C(C)(C)CC3(O)C(F)(F)F)cccc2n1
InChIInChI=1S/C22H20F5N3O/c1-11-28-9-12-15(29-11)5-4-6-16(12)30-19-17-13(23)7-8-14(24)18(17)20(2,3)10-21(19,31)22(25,26)27/h4-9,19,30-31H,10H2,1-3H3
InChIKeyKFDRFFGKRPKYBQ-UHFFFAOYSA-N
MW437.41 g/mol
LogP5.34
Rot. Bonds2

About 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol

5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol (PubChem CID 68680394) has the molecular formula C22H20F5N3O and a molecular weight of 437.41 g/mol. Its IUPAC name is 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
PubChem CID68680394
Molecular FormulaC22H20F5N3O
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
SMILESCc1ncc2c(NC3c4c(F)ccc(F)c4C(C)(C)CC3(O)C(F)(F)F)cccc2n1
InChIInChI=1S/C22H20F5N3O/c1-11-28-9-12-15(29-11)5-4-6-16(12)30-19-17-13(23)7-8-14(24)18(17)20(2,3)10-21(19,31)22(25,26)27/h4-9,19,30-31H,10H2,1-3H3
InChIKeyKFDRFFGKRPKYBQ-UHFFFAOYSA-N
XLogP5.34
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The IUPAC name of 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol (CID 68680394) is 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol.
What is the SMILES notation for 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The canonical SMILES for 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol is Cc1ncc2c(NC3c4c(F)ccc(F)c4C(C)(C)CC3(O)C(F)(F)F)cccc2n1.
What is the InChIKey of 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The InChIKey is KFDRFFGKRPKYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O/c1-11-28-9-12-15(29-11)5-4-6-16(12)30-19-17-13(23)7-8-14(24)18(17)20(2,3)10-21(19,31)22(25,26)27/h4-9,19,30-31H,10H2,1-3H3.
What are the key properties of 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol has a molecular weight of 437.41 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol is sourced from PubChem (CID 68680394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).