2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol

C21H19ClF4N2O3 — CID 58543952

IUPAC2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCOc1c(C(Nc2cccc3nc(C)ccc23)C(O)(CO)C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C21H19ClF4N2O3/c1-11-6-7-12-15(27-11)4-3-5-16(12)28-19(20(30,10-29)21(24,25)26)13-8-9-14(22)17(23)18(13)31-2/h3-9,19,28-30H,10H2,1-2H3
InChIKeyZCMMQTGDIAMVBF-UHFFFAOYSA-N
MW458.84 g/mol
LogP4.78
Rot. Bonds6

About 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol

2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 58543952) has the molecular formula C21H19ClF4N2O3 and a molecular weight of 458.84 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID58543952
Molecular FormulaC21H19ClF4N2O3
Molecular Weight458.84 g/mol
Exact Mass458.10
IUPAC Name2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCOc1c(C(Nc2cccc3nc(C)ccc23)C(O)(CO)C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C21H19ClF4N2O3/c1-11-6-7-12-15(27-11)4-3-5-16(12)28-19(20(30,10-29)21(24,25)26)13-8-9-14(22)17(23)18(13)31-2/h3-9,19,28-30H,10H2,1-2H3
InChIKeyZCMMQTGDIAMVBF-UHFFFAOYSA-N
XLogP4.78
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(5-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
CID 58543859
2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal
CID 162584347
1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 154558927
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
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-[(3-ethyl-4-fluorophenyl)-[(2-methylquinolin-5-yl)amino]methyl]-1,1,1-trifluorobutan-2-ol
CID 71131116
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-(1,3-benzodioxol-4-yl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-(methylsulfanylmethyl)propan-2-ol
CID 58543857
1,1,1-trifluoro-3-(2-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
CID 141214491
2-fluoro-5-[2-hydroxy-5-methyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)hexyl]phenol
CID 162554984

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol (CID 58543952) is 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol is COc1c(C(Nc2cccc3nc(C)ccc23)C(O)(CO)C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is ZCMMQTGDIAMVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O3/c1-11-6-7-12-15(27-11)4-3-5-16(12)28-19(20(30,10-29)21(24,25)26)13-8-9-14(22)17(23)18(13)31-2/h3-9,19,28-30H,10H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol?
2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 458.84 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluoro-2-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 58543952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).