(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide

C20H21F3N2O2 — CID 39957610

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESCN(C)[C@H](CNC(=O)/C=C/c1ccccc1OC(F)F)c1cccc(F)c1
InChIInChI=1S/C20H21F3N2O2/c1-25(2)17(15-7-5-8-16(21)12-15)13-24-19(26)11-10-14-6-3-4-9-18(14)27-20(22)23/h3-12,17,20H,13H2,1-2H3,(H,24,26)/b11-10+/t17-/m1/s1
InChIKeyDDEIPKWVPOHMNH-SXSDINLZSA-N
MW378.39 g/mol
LogP3.86
Rot. Bonds8

About (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 39957610) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
PubChem CID39957610
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESCN(C)[C@H](CNC(=O)/C=C/c1ccccc1OC(F)F)c1cccc(F)c1
InChIInChI=1S/C20H21F3N2O2/c1-25(2)17(15-7-5-8-16(21)12-15)13-24-19(26)11-10-14-6-3-4-9-18(14)27-20(22)23/h3-12,17,20H,13H2,1-2H3,(H,24,26)/b11-10+/t17-/m1/s1
InChIKeyDDEIPKWVPOHMNH-SXSDINLZSA-N
XLogP3.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 43072536
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43072529
(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 43072507
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43072488
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 26130489
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51931070
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279
4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 55591130
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51186638
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide (CID 39957610) is (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide is CN(C)[C@H](CNC(=O)/C=C/c1ccccc1OC(F)F)c1cccc(F)c1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is DDEIPKWVPOHMNH-SXSDINLZSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-25(2)17(15-7-5-8-16(21)12-15)13-24-19(26)11-10-14-6-3-4-9-18(14)27-20(22)23/h3-12,17,20H,13H2,1-2H3,(H,24,26)/b11-10+/t17-/m1/s1.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 378.39 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 39957610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).