3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol

C22H21ClF4N2O2S — CID 58543859

IUPAC3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
SMILESCOc1c(F)cc(Cl)cc1C(Nc1cccc2nc(C)ccc12)C(O)(CSC)C(F)(F)F
InChIInChI=1S/C22H21ClF4N2O2S/c1-12-7-8-14-17(28-12)5-4-6-18(14)29-20(21(30,11-32-3)22(25,26)27)15-9-13(23)10-16(24)19(15)31-2/h4-10,20,29-30H,11H2,1-3H3
InChIKeyTVLKRSOQKLACFM-UHFFFAOYSA-N
MW488.93 g/mol
LogP6.15
Rot. Bonds7

About 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol

3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol (PubChem CID 58543859) has the molecular formula C22H21ClF4N2O2S and a molecular weight of 488.93 g/mol. Its IUPAC name is 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol.

Molecular Properties

Compound Name3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
PubChem CID58543859
Molecular FormulaC22H21ClF4N2O2S
Molecular Weight488.93 g/mol
Exact Mass488.09
IUPAC Name3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
SMILESCOc1c(F)cc(Cl)cc1C(Nc1cccc2nc(C)ccc12)C(O)(CSC)C(F)(F)F
InChIInChI=1S/C22H21ClF4N2O2S/c1-12-7-8-14-17(28-12)5-4-6-18(14)29-20(21(30,11-32-3)22(25,26)27)15-9-13(23)10-16(24)19(15)31-2/h4-10,20,29-30H,11H2,1-3H3
InChIKeyTVLKRSOQKLACFM-UHFFFAOYSA-N
XLogP6.15
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol
CID 58543952
1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 154558927
N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine
CID 162554986
1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol
CID 58543981
3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
CID 58543857
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
3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 71130515
2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal
CID 162584347
2-[(3-ethyl-4-fluorophenyl)-[(2-methylquinolin-5-yl)amino]methyl]-1,1,1-trifluorobutan-2-ol
CID 71131116
2-fluoro-5-[2-hydroxy-5-methyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)hexyl]phenol
CID 162554984
2-methyl-N-[3,3,3-trifluoro-1-(3-fluoro-2-propylphenyl)-2-methyl-2-(methylsulfanylmethyl)propyl]quinolin-5-amine
CID 143608535
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-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol?
The IUPAC name of 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol (CID 58543859) is 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol.
What is the SMILES notation for 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol?
The canonical SMILES for 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol is COc1c(F)cc(Cl)cc1C(Nc1cccc2nc(C)ccc12)C(O)(CSC)C(F)(F)F.
What is the InChIKey of 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol?
The InChIKey is TVLKRSOQKLACFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O2S/c1-12-7-8-14-17(28-12)5-4-6-18(14)29-20(21(30,11-32-3)22(25,26)27)15-9-13(23)10-16(24)19(15)31-2/h4-10,20,29-30H,11H2,1-3H3.
What are the key properties of 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol?
3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol has a molecular weight of 488.93 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol is sourced from PubChem (CID 58543859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).