N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide

C22H26F4N2O3S — CID 141331971

IUPACN-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide
SMILESCCCCOc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)=O)c(F)c1
InChIInChI=1S/C22H26F4N2O3S/c1-4-5-10-31-20-12-17(22(24,25)26)8-6-16(20)13-27-21(29)14(2)15-7-9-19(18(23)11-15)28-32(3)30/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3,(H,27,29)
InChIKeyVJCNPJNKNSOCPO-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.15
Rot. Bonds10

About N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide

N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide (PubChem CID 141331971) has the molecular formula C22H26F4N2O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide
PubChem CID141331971
Molecular FormulaC22H26F4N2O3S
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC NameN-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide
SMILESCCCCOc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)=O)c(F)c1
InChIInChI=1S/C22H26F4N2O3S/c1-4-5-10-31-20-12-17(22(24,25)26)8-6-16(20)13-27-21(29)14(2)15-7-9-19(18(23)11-15)28-32(3)30/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3,(H,27,29)
InChIKeyVJCNPJNKNSOCPO-UHFFFAOYSA-N
XLogP5.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 86679945
2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556965
(2R)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 25063639
N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide
CID 67441547
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine
CID 174571711
1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
CID 174556930
N-[[6-tert-butyl-2-(3-methylbutoxy)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67441632
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71698888
2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 175257437
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556950

Frequently Asked Questions

What is the IUPAC name of N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide?
The IUPAC name of N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide (CID 141331971) is N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide?
The canonical SMILES for N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide is CCCCOc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)=O)c(F)c1.
What is the InChIKey of N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide?
The InChIKey is VJCNPJNKNSOCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O3S/c1-4-5-10-31-20-12-17(22(24,25)26)8-6-16(20)13-27-21(29)14(2)15-7-9-19(18(23)11-15)28-32(3)30/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3,(H,27,29).
What are the key properties of N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide?
N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide has a molecular weight of 474.52 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide is sourced from PubChem (CID 141331971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).