(E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide

C21H22F2N2O3 — CID 86963326

IUPAC(E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC2CCN(c3ccccc3OC(F)F)C2)c1
InChIInChI=1S/C21H22F2N2O3/c1-27-17-6-4-5-15(13-17)9-10-20(26)24-16-11-12-25(14-16)18-7-2-3-8-19(18)28-21(22)23/h2-10,13,16,21H,11-12,14H2,1H3,(H,24,26)/b10-9+
InChIKeyYMJANCCRUWFSNH-MDZDMXLPSA-N
MW388.41 g/mol
LogP3.70
Rot. Bonds7

About (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 86963326) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID86963326
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name(E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC2CCN(c3ccccc3OC(F)F)C2)c1
InChIInChI=1S/C21H22F2N2O3/c1-27-17-6-4-5-15(13-17)9-10-20(26)24-16-11-12-25(14-16)18-7-2-3-8-19(18)28-21(22)23/h2-10,13,16,21H,11-12,14H2,1H3,(H,24,26)/b10-9+
InChIKeyYMJANCCRUWFSNH-MDZDMXLPSA-N
XLogP3.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide (CID 86963326) is (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NC2CCN(c3ccccc3OC(F)F)C2)c1.
What is the InChIKey of (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is YMJANCCRUWFSNH-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-27-17-6-4-5-15(13-17)9-10-20(26)24-16-11-12-25(14-16)18-7-2-3-8-19(18)28-21(22)23/h2-10,13,16,21H,11-12,14H2,1H3,(H,24,26)/b10-9+.
What are the key properties of (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 388.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 86963326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).