(E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide

C22H18F2N2O2 — CID 2310363

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(NCc1cccnc1)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H18F2N2O2/c23-22(24)28-19-10-8-16(9-11-19)13-20(18-6-2-1-3-7-18)21(27)26-15-17-5-4-12-25-14-17/h1-14,22H,15H2,(H,26,27)/b20-13+
InChIKeyJOMAATGRIIMHSM-DEDYPNTBSA-N
MW380.39 g/mol
LogP4.54
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 2310363) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID2310363
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(NCc1cccnc1)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H18F2N2O2/c23-22(24)28-19-10-8-16(9-11-19)13-20(18-6-2-1-3-7-18)21(27)26-15-17-5-4-12-25-14-17/h1-14,22H,15H2,(H,26,27)/b20-13+
InChIKeyJOMAATGRIIMHSM-DEDYPNTBSA-N
XLogP4.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 749217
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 2314487
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 36873297
N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 22829983
3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 35556031
(E)-2,3-diphenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 889128
2-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 17200377
N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 4279184
4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2131950
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-pyridin-3-ylacetamide
CID 111424709
3-[4-(difluoromethoxy)phenyl]-N-(3-methylphenyl)-2-phenylprop-2-enamide
CID 3426946
N-(2-hydroxyethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 3136535

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 2310363) is (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(NCc1cccnc1)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is JOMAATGRIIMHSM-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c23-22(24)28-19-10-8-16(9-11-19)13-20(18-6-2-1-3-7-18)21(27)26-15-17-5-4-12-25-14-17/h1-14,22H,15H2,(H,26,27)/b20-13+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 380.39 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2310363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).