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

C23H29F4N3O3S — CID 58873667

IUPACN-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1CCC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H29F4N3O3S/c1-14(15-6-8-19(17(24)12-15)30-34(5,32)33)21(31)28-13-16-7-9-20(23(25,26)27)29-18(16)10-11-22(2,3)4/h6-9,12,14,30H,10-11,13H2,1-5H3,(H,28,31)
InChIKeyXYURIWHHSMXYGJ-UHFFFAOYSA-N
MW503.56 g/mol
LogP5.01
Rot. Bonds8

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

N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873667) has the molecular formula C23H29F4N3O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873667
Molecular FormulaC23H29F4N3O3S
Molecular Weight503.56 g/mol
Exact Mass503.19
IUPAC NameN-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1CCC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H29F4N3O3S/c1-14(15-6-8-19(17(24)12-15)30-34(5,32)33)21(31)28-13-16-7-9-20(23(25,26)27)29-18(16)10-11-22(2,3)4/h6-9,12,14,30H,10-11,13H2,1-5H3,(H,28,31)
InChIKeyXYURIWHHSMXYGJ-UHFFFAOYSA-N
XLogP5.01
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide with MolForge

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Related Compounds

Pac-14028
CID 56649347
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
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-2-yl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223640
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
N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223841
N-[[2-butylsulfanyl-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223842
N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223843
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873667) is N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1CCC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is XYURIWHHSMXYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N3O3S/c1-14(15-6-8-19(17(24)12-15)30-34(5,32)33)21(31)28-13-16-7-9-20(23(25,26)27)29-18(16)10-11-22(2,3)4/h6-9,12,14,30H,10-11,13H2,1-5H3,(H,28,31).
What are the key properties of N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 503.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).