N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C22H28F4N4O3S — CID 58873383

IUPACN-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCN(C)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H28F4N4O3S/c1-5-6-11-30(3)20-16(8-10-19(28-20)22(24,25)26)13-27-21(31)14(2)15-7-9-18(17(23)12-15)29-34(4,32)33/h7-10,12,14,29H,5-6,11,13H2,1-4H3,(H,27,31)
InChIKeyOEVLPZUWWFFLRL-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.27
Rot. Bonds10

About N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873383) has the molecular formula C22H28F4N4O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873383
Molecular FormulaC22H28F4N4O3S
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC NameN-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCN(C)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H28F4N4O3S/c1-5-6-11-30(3)20-16(8-10-19(28-20)22(24,25)26)13-27-21(31)14(2)15-7-9-18(17(23)12-15)29-34(4,32)33/h7-10,12,14,29H,5-6,11,13H2,1-4H3,(H,27,31)
InChIKeyOEVLPZUWWFFLRL-UHFFFAOYSA-N
XLogP4.27
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
CID 71506872
N-(2-Fluoro-4-(3-((2-m-tolyl-6-(trifluoromethyl)pyridin-3-yl)methyl)ureido)benzyl)methanesulfonamide
CID 71539690
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223604
N-[[2-(dipropylamino)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223608
N-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223644
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223803
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentyl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16224036
2-[4-(methanesulfonamido)-3-methylphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16224446
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[2-(4-methylphenyl)ethyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225031
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpentyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225032
N-[[2-(azepan-1-yl)-6-tert-butyl-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16225243
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(E)-pent-1-enyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225448

Frequently Asked Questions

What is the IUPAC name of N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873383) is N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CCCCN(C)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is OEVLPZUWWFFLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O3S/c1-5-6-11-30(3)20-16(8-10-19(28-20)22(24,25)26)13-27-21(31)14(2)15-7-9-18(17(23)12-15)29-34(4,32)33/h7-10,12,14,29H,5-6,11,13H2,1-4H3,(H,27,31).
What are the key properties of N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 504.55 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[butyl(methyl)amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).