2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal

C23H21ClF4N2O2S — CID 162584347

IUPAC2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal
SMILESCOc1c(Cl)ccc(C(Nc2cccc3nc(C)ccc23)C(C=O)(CSC)C(F)(F)F)c1F
InChIInChI=1S/C23H21ClF4N2O2S/c1-13-7-8-14-17(29-13)5-4-6-18(14)30-21(22(11-31,12-33-3)23(26,27)28)15-9-10-16(24)20(32-2)19(15)25/h4-11,21,30H,12H2,1-3H3
InChIKeyXKKQQYMRIFJSSJ-UHFFFAOYSA-N
MW500.95 g/mol
LogP6.61
Rot. Bonds8

About 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal

2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal (PubChem CID 162584347) has the molecular formula C23H21ClF4N2O2S and a molecular weight of 500.95 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal.

Molecular Properties

Compound Name2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal
PubChem CID162584347
Molecular FormulaC23H21ClF4N2O2S
Molecular Weight500.95 g/mol
Exact Mass500.09
IUPAC Name2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal
SMILESCOc1c(Cl)ccc(C(Nc2cccc3nc(C)ccc23)C(C=O)(CSC)C(F)(F)F)c1F
InChIInChI=1S/C23H21ClF4N2O2S/c1-13-7-8-14-17(29-13)5-4-6-18(14)30-21(22(11-31,12-33-3)23(26,27)28)15-9-10-16(24)20(32-2)19(15)25/h4-11,21,30H,12H2,1-3H3
InChIKeyXKKQQYMRIFJSSJ-UHFFFAOYSA-N
XLogP6.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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
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-(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
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-(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
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-[(2-methoxyphenyl)-(naphthalen-1-ylamino)methyl]-2-(trifluoromethyl)pentanal
CID 162584349
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
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 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal?
The IUPAC name of 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal (CID 162584347) is 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal.
What is the SMILES notation for 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal?
The canonical SMILES for 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal is COc1c(Cl)ccc(C(Nc2cccc3nc(C)ccc23)C(C=O)(CSC)C(F)(F)F)c1F.
What is the InChIKey of 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal?
The InChIKey is XKKQQYMRIFJSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N2O2S/c1-13-7-8-14-17(29-13)5-4-6-18(14)30-21(22(11-31,12-33-3)23(26,27)28)15-9-10-16(24)20(32-2)19(15)25/h4-11,21,30H,12H2,1-3H3.
What are the key properties of 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal?
2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal has a molecular weight of 500.95 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluoro-3-methoxyphenyl)-[(2-methylquinolin-5-yl)amino]methyl]-3,3,3-trifluoro-2-(methylsulfanylmethyl)propanal is sourced from PubChem (CID 162584347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).