(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C21H22F5N3O3S — CID 59598147

IUPAC(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCCCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H22F5N3O3S/c1-3-4-5-17-14(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12-13-10-15(22)20(16(23)11-13)29-33(2,31)32/h6-11,29H,3-5,12H2,1-2H3,(H,27,30)/b9-7+
InChIKeyWOPHLCIHCNACGX-VQHVLOKHSA-N
MW491.48 g/mol
LogP4.42
Rot. Bonds9

About (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 59598147) has the molecular formula C21H22F5N3O3S and a molecular weight of 491.48 g/mol. Its IUPAC name is (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID59598147
Molecular FormulaC21H22F5N3O3S
Molecular Weight491.48 g/mol
Exact Mass491.13
IUPAC Name(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCCCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H22F5N3O3S/c1-3-4-5-17-14(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12-13-10-15(22)20(16(23)11-13)29-33(2,31)32/h6-11,29H,3-5,12H2,1-2H3,(H,27,30)/b9-7+
InChIKeyWOPHLCIHCNACGX-VQHVLOKHSA-N
XLogP4.42
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 142698465
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995369
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide
CID 59598193
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 66856177
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide
CID 70828159
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 59598147) is (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CCCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is WOPHLCIHCNACGX-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H22F5N3O3S/c1-3-4-5-17-14(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12-13-10-15(22)20(16(23)11-13)29-33(2,31)32/h6-11,29H,3-5,12H2,1-2H3,(H,27,30)/b9-7+.
What are the key properties of (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 491.48 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 59598147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).