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

C27H29F4N3O3S — CID 58873561

IUPACN-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H29F4N3O3S/c1-16(18-8-12-22(21(28)14-18)34-38(5,36)37)25(35)32-15-19-9-13-23(27(29,30)31)33-24(19)17-6-10-20(11-7-17)26(2,3)4/h6-14,16,34H,15H2,1-5H3,(H,32,35)
InChIKeyAOKIGLGDJYWRRO-UHFFFAOYSA-N
MW551.61 g/mol
LogP6.00
Rot. Bonds7

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

N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873561) has the molecular formula C27H29F4N3O3S and a molecular weight of 551.61 g/mol. Its IUPAC name is N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873561
Molecular FormulaC27H29F4N3O3S
Molecular Weight551.61 g/mol
Exact Mass551.19
IUPAC NameN-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H29F4N3O3S/c1-16(18-8-12-22(21(28)14-18)34-38(5,36)37)25(35)32-15-19-9-13-23(27(29,30)31)33-24(19)17-6-10-20(11-7-17)26(2,3)4/h6-14,16,34H,15H2,1-5H3,(H,32,35)
InChIKeyAOKIGLGDJYWRRO-UHFFFAOYSA-N
XLogP6.00
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[2-(4-tert-butylphenyl)-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-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[2-(4-methylphenyl)ethyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225031

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873561) is N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is AOKIGLGDJYWRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O3S/c1-16(18-8-12-22(21(28)14-18)34-38(5,36)37)25(35)32-15-19-9-13-23(27(29,30)31)33-24(19)17-6-10-20(11-7-17)26(2,3)4/h6-14,16,34H,15H2,1-5H3,(H,32,35).
What are the key properties of N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 551.61 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).