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

C21H23F4N3O3S — CID 154485016

IUPAC2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESC=C(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)c1ccc(C(F)(F)F)nc1CCCC
InChIInChI=1S/C21H23F4N3O3S/c1-4-5-6-17-15(8-10-19(27-17)21(23,24)25)13(2)20(29)26-12-14-7-9-18(16(22)11-14)28-32(3,30)31/h7-11,28H,2,4-6,12H2,1,3H3,(H,26,29)
InChIKeyOSEAYSXXVNHTMG-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.28
Rot. Bonds9

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

2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 154485016) has the molecular formula C21H23F4N3O3S and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID154485016
Molecular FormulaC21H23F4N3O3S
Molecular Weight473.49 g/mol
Exact Mass473.14
IUPAC Name2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESC=C(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)c1ccc(C(F)(F)F)nc1CCCC
InChIInChI=1S/C21H23F4N3O3S/c1-4-5-6-17-15(8-10-19(27-17)21(23,24)25)13(2)20(29)26-12-14-7-9-18(16(22)11-14)28-32(3,30)31/h7-11,28H,2,4-6,12H2,1,3H3,(H,26,29)
InChIKeyOSEAYSXXVNHTMG-UHFFFAOYSA-N
XLogP4.28
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 150893519
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 142698465
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide
CID 59598193
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 154485011
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 69044281
(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598256

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 154485016) is 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is C=C(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)c1ccc(C(F)(F)F)nc1CCCC.
What is the InChIKey of 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is OSEAYSXXVNHTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3S/c1-4-5-6-17-15(8-10-19(27-17)21(23,24)25)13(2)20(29)26-12-14-7-9-18(16(22)11-14)28-32(3,30)31/h7-11,28H,2,4-6,12H2,1,3H3,(H,26,29).
What are the key properties of 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 473.49 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 154485016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).