(6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol

C23H21ClF4N2O — CID 71168550

IUPAC(6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol
SMILESCc1ccc2c(NC3c4cc(Cl)c(F)c(O)c4[C@H](C)C[C@]3(C)C(F)(F)F)cccc2n1
InChIInChI=1S/C23H21ClF4N2O/c1-11-10-22(3,23(26,27)28)21(14-9-15(24)19(25)20(31)18(11)14)30-17-6-4-5-16-13(17)8-7-12(2)29-16/h4-9,11,21,30-31H,10H2,1-3H3/t11-,21?,22+/m1/s1
InChIKeyORKFZUUHTCPSGV-RUPOXSPCSA-N
MW452.88 g/mol
LogP7.27
Rot. Bonds2

About (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol

(6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol (PubChem CID 71168550) has the molecular formula C23H21ClF4N2O and a molecular weight of 452.88 g/mol. Its IUPAC name is (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol.

Molecular Properties

Compound Name(6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol
PubChem CID71168550
Molecular FormulaC23H21ClF4N2O
Molecular Weight452.88 g/mol
Exact Mass452.13
IUPAC Name(6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol
SMILESCc1ccc2c(NC3c4cc(Cl)c(F)c(O)c4[C@H](C)C[C@]3(C)C(F)(F)F)cccc2n1
InChIInChI=1S/C23H21ClF4N2O/c1-11-10-22(3,23(26,27)28)21(14-9-15(24)19(25)20(31)18(11)14)30-17-6-4-5-16-13(17)8-7-12(2)29-16/h4-9,11,21,30-31H,10H2,1-3H3/t11-,21?,22+/m1/s1
InChIKeyORKFZUUHTCPSGV-RUPOXSPCSA-N
XLogP7.27
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.88
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
4,4-dimethyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68681232
(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
3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87093045
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
5-[[(1R,2S,4S)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969350
5-[[(1R,2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969076
5-[[(2R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538016
5-[[7-chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87093104
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

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol?
The IUPAC name of (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) is (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol.
What is the SMILES notation for (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol?
The canonical SMILES for (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol is Cc1ccc2c(NC3c4cc(Cl)c(F)c(O)c4[C@H](C)C[C@]3(C)C(F)(F)F)cccc2n1.
What is the InChIKey of (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol?
The InChIKey is ORKFZUUHTCPSGV-RUPOXSPCSA-N. The full InChI is InChI=1S/C23H21ClF4N2O/c1-11-10-22(3,23(26,27)28)21(14-9-15(24)19(25)20(31)18(11)14)30-17-6-4-5-16-13(17)8-7-12(2)29-16/h4-9,11,21,30-31H,10H2,1-3H3/t11-,21?,22+/m1/s1.
What are the key properties of (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol?
(6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol has a molecular weight of 452.88 g/mol, XLogP of 7.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-3-chloro-2-fluoro-6,8-dimethyl-5-[(2-methylquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalen-1-ol is sourced from PubChem (CID 71168550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).