N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine

C25H27F5N2O2S — CID 162554986

IUPACN-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine
SMILESCOc1c(F)cc(F)cc1C(Nc1cccc2nc(C)ccc12)C(CSC(C)C)(OC)C(F)(F)F
InChIInChI=1S/C25H27F5N2O2S/c1-14(2)35-13-24(34-5,25(28,29)30)23(18-11-16(26)12-19(27)22(18)33-4)32-21-8-6-7-20-17(21)10-9-15(3)31-20/h6-12,14,23,32H,13H2,1-5H3
InChIKeyVHQNSQURDKCDTH-UHFFFAOYSA-N
MW514.56 g/mol
LogP7.07
Rot. Bonds9

About N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine

N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine (PubChem CID 162554986) has the molecular formula C25H27F5N2O2S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine
PubChem CID162554986
Molecular FormulaC25H27F5N2O2S
Molecular Weight514.56 g/mol
Exact Mass514.17
IUPAC NameN-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine
SMILESCOc1c(F)cc(F)cc1C(Nc1cccc2nc(C)ccc12)C(CSC(C)C)(OC)C(F)(F)F
InChIInChI=1S/C25H27F5N2O2S/c1-14(2)35-13-24(34-5,25(28,29)30)23(18-11-16(26)12-19(27)22(18)33-4)32-21-8-6-7-20-17(21)10-9-15(3)31-20/h6-12,14,23,32H,13H2,1-5H3
InChIKeyVHQNSQURDKCDTH-UHFFFAOYSA-N
XLogP7.07
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
CID 58543859
1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol
CID 58543981
1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 154558927
2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal
CID 162584347
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-methyl-N-[3,3,3-trifluoro-1-(3-fluoro-2-propylphenyl)-2-methyl-2-(methylsulfanylmethyl)propyl]quinolin-5-amine
CID 143608535
3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 71130515
3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 24802764
2-fluoro-5-[2-hydroxy-5-methyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)hexyl]phenol
CID 162554984
2-[(3-ethyl-4-fluorophenyl)-[(2-methylquinolin-5-yl)amino]methyl]-1,1,1-trifluorobutan-2-ol
CID 71131116
1,1,1-trifluoro-3-(2-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 141214491

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine?
The IUPAC name of N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine (CID 162554986) is N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine.
What is the SMILES notation for N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine?
The canonical SMILES for N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine is COc1c(F)cc(F)cc1C(Nc1cccc2nc(C)ccc12)C(CSC(C)C)(OC)C(F)(F)F.
What is the InChIKey of N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine?
The InChIKey is VHQNSQURDKCDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N2O2S/c1-14(2)35-13-24(34-5,25(28,29)30)23(18-11-16(26)12-19(27)22(18)33-4)32-21-8-6-7-20-17(21)10-9-15(3)31-20/h6-12,14,23,32H,13H2,1-5H3.
What are the key properties of N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine?
N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine has a molecular weight of 514.56 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine is sourced from PubChem (CID 162554986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).