(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H22F5N3O3S — CID 56649347

IUPAC(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1
InChIKeyUKGJZDSUJSPAJL-YPUOHESYSA-N
MW491.48 g/mol
LogP4.59
Rot. Bonds8

About (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 56649347) has the molecular formula C21H22F5N3O3S and a molecular weight of 491.48 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID56649347
Molecular FormulaC21H22F5N3O3S
Molecular Weight491.48 g/mol
Exact Mass491.13
IUPAC Name(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1
InChIKeyUKGJZDSUJSPAJL-YPUOHESYSA-N
XLogP4.59
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.59
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

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-(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-[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
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(E)-pent-1-enyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225448
N-[[2-chloro-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063519
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-phenylethynyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 58873497
N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873561
N-[[2-cyclohexyl-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873654
N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873667
N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873756

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 56649347) is (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is UKGJZDSUJSPAJL-YPUOHESYSA-N. The full InChI is InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 491.48 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 56649347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).