(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide

C23H21F4NO2 — CID 58111812

IUPAC(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2OCCC)cc(F)c1C
InChIInChI=1S/C23H21F4NO2/c1-4-10-30-21-13-19(23(25,26)27)8-6-18(21)7-9-22(29)28-14-16-11-17(5-2)15(3)20(24)12-16/h2,6-9,11-13H,4,10,14H2,1,3H3,(H,28,29)/b9-7+
InChIKeyDXKKTLWYJOLHNP-VQHVLOKHSA-N
MW419.42 g/mol
LogP5.25
Rot. Bonds7

About (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 58111812) has the molecular formula C23H21F4NO2 and a molecular weight of 419.42 g/mol. Its IUPAC name is (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID58111812
Molecular FormulaC23H21F4NO2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2OCCC)cc(F)c1C
InChIInChI=1S/C23H21F4NO2/c1-4-10-30-21-13-19(23(25,26)27)8-6-18(21)7-9-22(29)28-14-16-11-17(5-2)15(3)20(24)12-16/h2,6-9,11-13H,4,10,14H2,1,3H3,(H,28,29)/b9-7+
InChIKeyDXKKTLWYJOLHNP-VQHVLOKHSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901
(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
CID 58111834
(E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111776
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111774
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 87180917
(E)-3-(2-ethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052725
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855956
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59598109
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 58111812) is (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide is C#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2OCCC)cc(F)c1C.
What is the InChIKey of (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DXKKTLWYJOLHNP-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H21F4NO2/c1-4-10-30-21-13-19(23(25,26)27)8-6-18(21)7-9-22(29)28-14-16-11-17(5-2)15(3)20(24)12-16/h2,6-9,11-13H,4,10,14H2,1,3H3,(H,28,29)/b9-7+.
What are the key properties of (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 419.42 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-ethynyl-5-fluoro-4-methylphenyl)methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 58111812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).