2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine

C25H24F4N3O5S- — CID 174556925

IUPAC2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(N(C)S(=O)[O-])c(F)c2)cc1OC
InChIInChI=1S/C25H25F4N3O5S/c1-14(15-5-8-19(18(26)11-15)32(2)38(34)35)24(33)30-13-17-7-10-22(25(27,28)29)31-23(17)16-6-9-20(36-3)21(12-16)37-4/h5-12,14H,13H2,1-4H3,(H,30,33)(H,34,35)/p-1
InChIKeyUFCRCDULSHRNHH-UHFFFAOYSA-M
MW554.54 g/mol
LogP4.57
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine

2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (PubChem CID 174556925) has the molecular formula C25H24F4N3O5S- and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
PubChem CID174556925
Molecular FormulaC25H24F4N3O5S-
Molecular Weight554.54 g/mol
Exact Mass554.14
IUPAC Name2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(N(C)S(=O)[O-])c(F)c2)cc1OC
InChIInChI=1S/C25H25F4N3O5S/c1-14(15-5-8-19(18(26)11-15)32(2)38(34)35)24(33)30-13-17-7-10-22(25(27,28)29)31-23(17)16-6-9-20(36-3)21(12-16)37-4/h5-12,14H,13H2,1-4H3,(H,30,33)(H,34,35)/p-1
InChIKeyUFCRCDULSHRNHH-UHFFFAOYSA-M
XLogP4.57
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
CID 174571799
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine
CID 174571711
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 67440200
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455290
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455685
2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 175257437
2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556950
(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455585
(2R)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455477
1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine
CID 174556997
4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane
CID 174571701
2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174557094

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (CID 174556925) is 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is COc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(N(C)S(=O)[O-])c(F)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The InChIKey is UFCRCDULSHRNHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25F4N3O5S/c1-14(15-5-8-19(18(26)11-15)32(2)38(34)35)24(33)30-13-17-7-10-22(25(27,28)29)31-23(17)16-6-9-20(36-3)21(12-16)37-4/h5-12,14H,13H2,1-4H3,(H,30,33)(H,34,35)/p-1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 554.54 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174556925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).