(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

C23H23ClF3N3O2 — CID 58973244

IUPAC(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
SMILESCC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ncc23)c2cc(Cl)c(C)c(O)c21
InChIInChI=1S/C23H23ClF3N3O2/c1-4-13-9-22(32,23(25,26)27)21(14-8-16(24)11(2)20(31)19(13)14)30-18-7-5-6-17-15(18)10-28-12(3)29-17/h5-8,10,13,21,30-32H,4,9H2,1-3H3/t13-,21+,22-/m1/s1
InChIKeyQTXKZZYYSKLQSC-BGUDKVOASA-N
MW465.90 g/mol
LogP5.95
Rot. Bonds3

About (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

(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 (PubChem CID 58973244) has the molecular formula C23H23ClF3N3O2 and a molecular weight of 465.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58973244
Molecular FormulaC23H23ClF3N3O2
Molecular Weight465.90 g/mol
Exact Mass465.14
IUPAC Name(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
SMILESCC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ncc23)c2cc(Cl)c(C)c(O)c21
InChIInChI=1S/C23H23ClF3N3O2/c1-4-13-9-22(32,23(25,26)27)21(14-8-16(24)11(2)20(31)19(13)14)30-18-7-5-6-17-15(18)10-28-12(3)29-17/h5-8,10,13,21,30-32H,4,9H2,1-3H3/t13-,21+,22-/m1/s1
InChIKeyQTXKZZYYSKLQSC-BGUDKVOASA-N
XLogP5.95
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
(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
(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
(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,6S,8R)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-8-ethyl-2-fluoro-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24780152
5-[[(1S,2S,4R)-7-chloro-4-ethyl-2,5-dihydroxy-6-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969669
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-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973193
5-[[(1S,2R,4R)-7-chloro-4-ethyl-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 71168578
5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
CID 66969440
5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680394
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ncc23)c2cc(Cl)c(C)c(O)c21.
What is the InChIKey of (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?
The InChIKey is QTXKZZYYSKLQSC-BGUDKVOASA-N. The full InChI is InChI=1S/C23H23ClF3N3O2/c1-4-13-9-22(32,23(25,26)27)21(14-8-16(24)11(2)20(31)19(13)14)30-18-7-5-6-17-15(18)10-28-12(3)29-17/h5-8,10,13,21,30-32H,4,9H2,1-3H3/t13-,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.90 g/mol, XLogP of 5.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58973244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).