(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide

C22H22F5NO2 — CID 58111834

IUPAC(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
SMILESCCCCOc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(C)c(F)c1
InChIInChI=1S/C22H22F5NO2/c1-3-4-9-30-20-12-17(22(25,26)27)7-5-16(20)6-8-21(29)28-13-15-10-18(23)14(2)19(24)11-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,28,29)/b8-6+
InChIKeyCWWLSGDXWZWDNK-SOFGYWHQSA-N
MW427.41 g/mol
LogP5.80
Rot. Bonds8

About (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide

(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide (PubChem CID 58111834) has the molecular formula C22H22F5NO2 and a molecular weight of 427.41 g/mol. Its IUPAC name is (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
PubChem CID58111834
Molecular FormulaC22H22F5NO2
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
SMILESCCCCOc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(C)c(F)c1
InChIInChI=1S/C22H22F5NO2/c1-3-4-9-30-20-12-17(22(25,26)27)7-5-16(20)6-8-21(29)28-13-15-10-18(23)14(2)19(24)11-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,28,29)/b8-6+
InChIKeyCWWLSGDXWZWDNK-SOFGYWHQSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111812
(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)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111776
(E)-3-(2-ethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052725
(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
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide
CID 58111818
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde
CID 160601755
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855956
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide (CID 58111834) is (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide is CCCCOc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(C)c(F)c1.
What is the InChIKey of (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide?
The InChIKey is CWWLSGDXWZWDNK-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H22F5NO2/c1-3-4-9-30-20-12-17(22(25,26)27)7-5-16(20)6-8-21(29)28-13-15-10-18(23)14(2)19(24)11-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,28,29)/b8-6+.
What are the key properties of (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide?
(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide has a molecular weight of 427.41 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 58111834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).