6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol

C25H26ClF3N2O3 — CID 11849102

IUPAC6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol
SMILESCOc1c(Cl)ccc2c1C(C)(C)CC(O)(C(F)(F)F)C2(O)CNc1cccc2nc(C)ccc12
InChIInChI=1S/C25H26ClF3N2O3/c1-14-8-9-15-18(6-5-7-19(15)31-14)30-13-23(32)16-10-11-17(26)21(34-4)20(16)22(2,3)12-24(23,33)25(27,28)29/h5-11,30,32-33H,12-13H2,1-4H3
InChIKeyYWMYLPCRHIZHSE-UHFFFAOYSA-N
MW494.94 g/mol
LogP5.48
Rot. Bonds4

About 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol

6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol (PubChem CID 11849102) has the molecular formula C25H26ClF3N2O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol.

Molecular Properties

Compound Name6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol
PubChem CID11849102
Molecular FormulaC25H26ClF3N2O3
Molecular Weight494.94 g/mol
Exact Mass494.16
IUPAC Name6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol
SMILESCOc1c(Cl)ccc2c1C(C)(C)CC(O)(C(F)(F)F)C2(O)CNc1cccc2nc(C)ccc12
InChIInChI=1S/C25H26ClF3N2O3/c1-14-8-9-15-18(6-5-7-19(15)31-14)30-13-23(32)16-10-11-17(26)21(34-4)20(16)22(2,3)12-24(23,33)25(27,28)29/h5-11,30,32-33H,12-13H2,1-4H3
InChIKeyYWMYLPCRHIZHSE-UHFFFAOYSA-N
XLogP5.48
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.94
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol
CID 11955997
3-methoxy-8,8-dimethyl-5-[[(2-methylquinolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 11956119
4,4-dimethyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68681232
2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol
CID 58543952
3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol
CID 143608505
2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal
CID 162584347
1-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 68606423
3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
CID 58543859
3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 24802764
1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 154558927
1,1,1-trifluoro-3-(2-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 141214491
(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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol?
The IUPAC name of 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol (CID 11849102) is 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol.
What is the SMILES notation for 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol?
The canonical SMILES for 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol is COc1c(Cl)ccc2c1C(C)(C)CC(O)(C(F)(F)F)C2(O)CNc1cccc2nc(C)ccc12.
What is the InChIKey of 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol?
The InChIKey is YWMYLPCRHIZHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O3/c1-14-8-9-15-18(6-5-7-19(15)31-14)30-13-23(32)16-10-11-17(26)21(34-4)20(16)22(2,3)12-24(23,33)25(27,28)29/h5-11,30,32-33H,12-13H2,1-4H3.
What are the key properties of 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol?
6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol has a molecular weight of 494.94 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-4,4-dimethyl-1-[[(2-methylquinolin-5-yl)amino]methyl]-2-(trifluoromethyl)-3H-naphthalene-1,2-diol is sourced from PubChem (CID 11849102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).