2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C26H27F4N3O3S — CID 141362200

IUPAC2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCOc1c(C)cccc1-c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(CNS(C)=O)c(F)c1
InChIInChI=1S/C26H27F4N3O3S/c1-15-6-5-7-20(24(15)36-3)23-19(10-11-22(33-23)26(28,29)30)13-31-25(34)16(2)17-8-9-18(21(27)12-17)14-32-37(4)35/h5-12,16,32H,13-14H2,1-4H3,(H,31,34)
InChIKeyGULBAYOQADJZES-UHFFFAOYSA-N
MW537.58 g/mol
LogP5.03
Rot. Bonds9

About 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 141362200) has the molecular formula C26H27F4N3O3S and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID141362200
Molecular FormulaC26H27F4N3O3S
Molecular Weight537.58 g/mol
Exact Mass537.17
IUPAC Name2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCOc1c(C)cccc1-c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(CNS(C)=O)c(F)c1
InChIInChI=1S/C26H27F4N3O3S/c1-15-6-5-7-20(24(15)36-3)23-19(10-11-22(33-23)26(28,29)30)13-31-25(34)16(2)17-8-9-18(21(27)12-17)14-32-37(4)35/h5-12,16,32H,13-14H2,1-4H3,(H,31,34)
InChIKeyGULBAYOQADJZES-UHFFFAOYSA-N
XLogP5.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 141362179
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
CID 174571799
2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556925
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 67440200
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
(2R)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455477
(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455585
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455685
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455290
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71698888
3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
CID 174571815

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 141362200) is 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is COc1c(C)cccc1-c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(CNS(C)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is GULBAYOQADJZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O3S/c1-15-6-5-7-20(24(15)36-3)23-19(10-11-22(33-23)26(28,29)30)13-31-25(34)16(2)17-8-9-18(21(27)12-17)14-32-37(4)35/h5-12,16,32H,13-14H2,1-4H3,(H,31,34).
What are the key properties of 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 537.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 141362200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).