(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

C21H18ClF4N3O2 — CID 58973211

IUPAC(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
SMILESCc1ncc2c(N[C@H]3c4cc(Cl)c(F)c(O)c4[C@H](C)CC3(O)C(F)(F)F)cccc2n1
InChIInChI=1S/C21H18ClF4N3O2/c1-9-7-20(31,21(24,25)26)19(11-6-13(22)17(23)18(30)16(9)11)29-15-5-3-4-14-12(15)8-27-10(2)28-14/h3-6,8-9,19,29-31H,7H2,1-2H3/t9-,19+,20?/m1/s1
InChIKeyWPFOUXTUEUMZOM-DXMWHOIXSA-N
MW455.84 g/mol
LogP5.39
Rot. Bonds2

About (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (PubChem CID 58973211) has the molecular formula C21H18ClF4N3O2 and a molecular weight of 455.84 g/mol. Its IUPAC name is (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.

Molecular Properties

Compound Name(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
PubChem CID58973211
Molecular FormulaC21H18ClF4N3O2
Molecular Weight455.84 g/mol
Exact Mass455.10
IUPAC Name(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
SMILESCc1ncc2c(N[C@H]3c4cc(Cl)c(F)c(O)c4[C@H](C)CC3(O)C(F)(F)F)cccc2n1
InChIInChI=1S/C21H18ClF4N3O2/c1-9-7-20(31,21(24,25)26)19(11-6-13(22)17(23)18(30)16(9)11)29-15-5-3-4-14-12(15)8-27-10(2)28-14/h3-6,8-9,19,29-31H,7H2,1-2H3/t9-,19+,20?/m1/s1
InChIKeyWPFOUXTUEUMZOM-DXMWHOIXSA-N
XLogP5.39
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.84
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24781883
(5S,6R,8R)-3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973244
3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
(1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 24779868
(6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol
CID 71168550
(6R)-2-fluoro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-8-methyl-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 143538069
2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538486
5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680394
(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 69113174
5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68564533
(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 143538074
(5R,6R)-2-chloro-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538622

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The IUPAC name of (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (CID 58973211) is (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.
What is the SMILES notation for (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The canonical SMILES for (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is Cc1ncc2c(N[C@H]3c4cc(Cl)c(F)c(O)c4[C@H](C)CC3(O)C(F)(F)F)cccc2n1.
What is the InChIKey of (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The InChIKey is WPFOUXTUEUMZOM-DXMWHOIXSA-N. The full InChI is InChI=1S/C21H18ClF4N3O2/c1-9-7-20(31,21(24,25)26)19(11-6-13(22)17(23)18(30)16(9)11)29-15-5-3-4-14-12(15)8-27-10(2)28-14/h3-6,8-9,19,29-31H,7H2,1-2H3/t9-,19+,20?/m1/s1.
What are the key properties of (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol has a molecular weight of 455.84 g/mol, XLogP of 5.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is sourced from PubChem (CID 58973211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).