(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide

C21H20F4N2O3 — CID 55812236

IUPAC(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide
SMILESCC(c1ccccn1)N(C(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F)C1CC1
InChIInChI=1S/C21H20F4N2O3/c1-13(17-4-2-3-11-26-17)27(15-7-8-15)19(28)10-6-14-5-9-16(29-20(22)23)12-18(14)30-21(24)25/h2-6,9-13,15,20-21H,7-8H2,1H3/b10-6+
InChIKeyHPSAEVAPSWFVCD-UXBLZVDNSA-N
MW424.39 g/mol
LogP5.05
Rot. Bonds9

About (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide (PubChem CID 55812236) has the molecular formula C21H20F4N2O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide
PubChem CID55812236
Molecular FormulaC21H20F4N2O3
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide
SMILESCC(c1ccccn1)N(C(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F)C1CC1
InChIInChI=1S/C21H20F4N2O3/c1-13(17-4-2-3-11-26-17)27(15-7-8-15)19(28)10-6-14-5-9-16(29-20(22)23)12-18(14)30-21(24)25/h2-6,9-13,15,20-21H,7-8H2,1H3/b10-6+
InChIKeyHPSAEVAPSWFVCD-UXBLZVDNSA-N
XLogP5.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-cyclopropyl-3-(2,4-dimethoxyphenyl)-N-[1-(furan-2-yl)ethyl]prop-2-enamide
CID 60576725
(E)-N-cyclopropyl-3-(2-ethyl-1-benzofuran-3-yl)-N-(1-pyridin-2-ylethyl)prop-2-enamide
CID 55812556
N-cyclopropyl-3-[(3-methylphenyl)methoxy]-N-(1-pyridin-2-ylethyl)benzamide
CID 55921071
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 94636665
N-cyclopropyl-N-(1-pyridin-2-ylethyl)-1H-pyrrole-2-carboxamide
CID 71937517
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one
CID 55483597
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N,N-bis(furan-2-ylmethyl)prop-2-enamide
CID 55360216
3-(3-bromophenyl)-1-cyclopropyl-1-[(1R)-1-pyridin-2-ylethyl]urea
CID 95786667
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681
(Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile
CID 94217559
1-[2-(difluoromethoxy)phenyl]-2-pyridin-2-ylpropan-1-one
CID 66446206
N-cyclopropyl-N-(1-pyridin-2-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71935429

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide (CID 55812236) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide is CC(c1ccccn1)N(C(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F)C1CC1.
What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide?
The InChIKey is HPSAEVAPSWFVCD-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H20F4N2O3/c1-13(17-4-2-3-11-26-17)27(15-7-8-15)19(28)10-6-14-5-9-16(29-20(22)23)12-18(14)30-21(24)25/h2-6,9-13,15,20-21H,7-8H2,1H3/b10-6+.
What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide?
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide has a molecular weight of 424.39 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-cyclopropyl-N-(1-pyridin-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 55812236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).