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

C22H23F5N2O4S — CID 88983397

IUPAC(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](CC)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H23F5N2O4S/c1-4-18(14-10-16(23)21(17(24)11-14)29-34(3,31)32)28-20(30)9-7-13-6-8-15(22(25,26)27)12-19(13)33-5-2/h6-12,18,29H,4-5H2,1-3H3,(H,28,30)/b9-7+/t18-/m1/s1
InChIKeyCEHOCLBBCOEPLA-PDFOZTTASA-N
MW506.49 g/mol
LogP5.03
Rot. Bonds9

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

(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 88983397) has the molecular formula C22H23F5N2O4S and a molecular weight of 506.49 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID88983397
Molecular FormulaC22H23F5N2O4S
Molecular Weight506.49 g/mol
Exact Mass506.13
IUPAC Name(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](CC)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H23F5N2O4S/c1-4-18(14-10-16(23)21(17(24)11-14)29-34(3,31)32)28-20(30)9-7-13-6-8-15(22(25,26)27)12-19(13)33-5-2/h6-12,18,29H,4-5H2,1-3H3,(H,28,30)/b9-7+/t18-/m1/s1
InChIKeyCEHOCLBBCOEPLA-PDFOZTTASA-N
XLogP5.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.03
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-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855956
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111774
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide
CID 58111818
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68779710
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855330
3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 66855782
N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 68613745
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide
CID 143840703
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11852682
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782256

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 88983397) is (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide is CCOc1cc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](CC)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]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CEHOCLBBCOEPLA-PDFOZTTASA-N. The full InChI is InChI=1S/C22H23F5N2O4S/c1-4-18(14-10-16(23)21(17(24)11-14)29-34(3,31)32)28-20(30)9-7-13-6-8-15(22(25,26)27)12-19(13)33-5-2/h6-12,18,29H,4-5H2,1-3H3,(H,28,30)/b9-7+/t18-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 506.49 g/mol, XLogP of 5.03, 9 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]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 88983397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).