(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C19H16F5NO3 — CID 27052807

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)c1OC(F)F
InChIInChI=1S/C19H16F5NO3/c1-27-15-4-2-3-13(17(15)28-18(20)21)7-10-16(26)25-11-12-5-8-14(9-6-12)19(22,23)24/h2-10,18H,11H2,1H3,(H,25,26)/b10-7+
InChIKeyWAABNTDSKLBYNT-JXMROGBWSA-N
MW401.33 g/mol
LogP4.64
Rot. Bonds7

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 27052807) has the molecular formula C19H16F5NO3 and a molecular weight of 401.33 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID27052807
Molecular FormulaC19H16F5NO3
Molecular Weight401.33 g/mol
Exact Mass401.11
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)c1OC(F)F
InChIInChI=1S/C19H16F5NO3/c1-27-15-4-2-3-13(17(15)28-18(20)21)7-10-16(26)25-11-12-5-8-14(9-6-12)19(22,23)24/h2-10,18H,11H2,1H3,(H,25,26)/b10-7+
InChIKeyWAABNTDSKLBYNT-JXMROGBWSA-N
XLogP4.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.64
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)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 35852471
(E)-3-(2-ethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052725
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide
CID 24509057
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9211014
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18086806
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 55591130
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78811558
(E)-3-(2-methoxyphenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108933916

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 27052807) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is WAABNTDSKLBYNT-JXMROGBWSA-N. The full InChI is InChI=1S/C19H16F5NO3/c1-27-15-4-2-3-13(17(15)28-18(20)21)7-10-16(26)25-11-12-5-8-14(9-6-12)19(22,23)24/h2-10,18H,11H2,1H3,(H,25,26)/b10-7+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 401.33 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 27052807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).