3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol

C22H21F3N2O3S — CID 58543857

IUPAC3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
SMILESCSCC(O)(C(Nc1cccc2nc(C)ccc12)c1cccc2c1OCO2)C(F)(F)F
InChIInChI=1S/C22H21F3N2O3S/c1-13-9-10-14-16(26-13)6-4-7-17(14)27-20(21(28,11-31-2)22(23,24)25)15-5-3-8-18-19(15)30-12-29-18/h3-10,20,27-28H,11-12H2,1-2H3
InChIKeyYJURONQJXUJYFZ-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.08
Rot. Bonds6

About 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol

3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol (PubChem CID 58543857) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
PubChem CID58543857
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
SMILESCSCC(O)(C(Nc1cccc2nc(C)ccc12)c1cccc2c1OCO2)C(F)(F)F
InChIInChI=1S/C22H21F3N2O3S/c1-13-9-10-14-16(26-13)6-4-7-17(14)27-20(21(28,11-31-2)22(23,24)25)15-5-3-8-18-19(15)30-12-29-18/h3-10,20,27-28H,11-12H2,1-2H3
InChIKeyYJURONQJXUJYFZ-UHFFFAOYSA-N
XLogP5.08
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
3-(3-ethyl-2,4-difluorophenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 71130515
2-methyl-N-[3,3,3-trifluoro-1-(3-fluoro-2-propylphenyl)-2-methyl-2-(methylsulfanylmethyl)propyl]quinolin-5-amine
CID 143608535
2-[(3-ethyl-4-fluorophenyl)-[(2-methylquinolin-5-yl)amino]methyl]-1,1,1-trifluorobutan-2-ol
CID 71131116
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-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
2-fluoro-5-[2-hydroxy-5-methyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)hexyl]phenol
CID 162554984
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol;(2S)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
CID 157092552
1,1,1-trifluoro-3-(2-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 141214491
N-[1-(3,5-difluoro-2-methoxyphenyl)-3,3,3-trifluoro-2-methoxy-2-(propan-2-ylsulfanylmethyl)propyl]-2-methylquinolin-5-amine
CID 162554986

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol (CID 58543857) is 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol is CSCC(O)(C(Nc1cccc2nc(C)ccc12)c1cccc2c1OCO2)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol?
The InChIKey is YJURONQJXUJYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-13-9-10-14-16(26-13)6-4-7-17(14)27-20(21(28,11-31-2)22(23,24)25)15-5-3-8-18-19(15)30-12-29-18/h3-10,20,27-28H,11-12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol?
3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol has a molecular weight of 450.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol is sourced from PubChem (CID 58543857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).