3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

C24H25F5N2OS — CID 71130515

IUPAC3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
SMILESCCSCC(O)(C(Nc1cccc2nc(C)ccc12)c1ccc(F)c(CC)c1F)C(F)(F)F
InChIInChI=1S/C24H25F5N2OS/c1-4-15-18(25)12-11-17(21(15)26)22(23(32,13-33-5-2)24(27,28)29)31-20-8-6-7-19-16(20)10-9-14(3)30-19/h6-12,22,31-32H,4-5,13H2,1-3H3
InChIKeyNQWHUAGNKQYKOV-UHFFFAOYSA-N
MW484.53 g/mol
LogP6.58
Rot. Bonds8

About 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (PubChem CID 71130515) has the molecular formula C24H25F5N2OS and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.

Molecular Properties

Compound Name3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
PubChem CID71130515
Molecular FormulaC24H25F5N2OS
Molecular Weight484.53 g/mol
Exact Mass484.16
IUPAC Name3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
SMILESCCSCC(O)(C(Nc1cccc2nc(C)ccc12)c1ccc(F)c(CC)c1F)C(F)(F)F
InChIInChI=1S/C24H25F5N2OS/c1-4-15-18(25)12-11-17(21(15)26)22(23(32,13-33-5-2)24(27,28)29)31-20-8-6-7-19-16(20)10-9-14(3)30-19/h6-12,22,31-32H,4-5,13H2,1-3H3
InChIKeyNQWHUAGNKQYKOV-UHFFFAOYSA-N
XLogP6.58
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-[(3-ethyl-4-fluorophenyl)-[(2-methylquinolin-5-yl)amino]methyl]-1,1,1-trifluorobutan-2-ol
CID 71131116
3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
CID 58543857
2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol
CID 58543952
2-methyl-N-[3,3,3-trifluoro-1-(3-fluoro-2-propylphenyl)-2-methyl-2-(methylsulfanylmethyl)propyl]quinolin-5-amine
CID 143608535
1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol
CID 58543981
2-fluoro-5-[2-hydroxy-5-methyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)hexyl]phenol
CID 162554984
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
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
N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine
CID 162554986
3-[4-(chloromethyl)-3,5-difluoro-2-methoxyphenyl]-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 24802764

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?
The IUPAC name of 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (CID 71130515) is 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.
What is the SMILES notation for 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?
The canonical SMILES for 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is CCSCC(O)(C(Nc1cccc2nc(C)ccc12)c1ccc(F)c(CC)c1F)C(F)(F)F.
What is the InChIKey of 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?
The InChIKey is NQWHUAGNKQYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N2OS/c1-4-15-18(25)12-11-17(21(15)26)22(23(32,13-33-5-2)24(27,28)29)31-20-8-6-7-19-16(20)10-9-14(3)30-19/h6-12,22,31-32H,4-5,13H2,1-3H3.
What are the key properties of 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?
3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol has a molecular weight of 484.53 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is sourced from PubChem (CID 71130515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).