(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C20H19ClF2N2O2 — CID 16597489

IUPAC(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1cc(Cl)ccc1N1CCCC1
InChIInChI=1S/C20H19ClF2N2O2/c21-15-8-9-17(25-11-3-4-12-25)16(13-15)24-19(26)10-7-14-5-1-2-6-18(14)27-20(22)23/h1-2,5-10,13,20H,3-4,11-12H2,(H,24,26)/b10-7+
InChIKeyBQGMALRAQIPAPQ-JXMROGBWSA-N
MW392.83 g/mol
LogP5.19
Rot. Bonds6

About (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 16597489) has the molecular formula C20H19ClF2N2O2 and a molecular weight of 392.83 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID16597489
Molecular FormulaC20H19ClF2N2O2
Molecular Weight392.83 g/mol
Exact Mass392.11
IUPAC Name(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1cc(Cl)ccc1N1CCCC1
InChIInChI=1S/C20H19ClF2N2O2/c21-15-8-9-17(25-11-3-4-12-25)16(13-15)24-19(26)10-7-14-5-1-2-6-18(14)27-20(22)23/h1-2,5-10,13,20H,3-4,11-12H2,(H,24,26)/b10-7+
InChIKeyBQGMALRAQIPAPQ-JXMROGBWSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.83
LogP ≤ 55.19
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-(2,4-dimorpholin-4-ylphenyl)prop-2-enamide
CID 16598411
(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 16546991
(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7406865
N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 74274310
(E)-3-[2-(difluoromethoxy)phenyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enamide
CID 38853151
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide
CID 16602936
(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16596504
(E)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16594479
N-(5-chloro-2-piperidin-1-ylphenyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 55754662
(E)-N-(2,4-dibromophenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16591585
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16597702
(E)-N-(2-acetamido-5-chlorophenyl)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enamide
CID 60605508

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 16597489) is (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)Nc1cc(Cl)ccc1N1CCCC1.
What is the InChIKey of (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is BQGMALRAQIPAPQ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19ClF2N2O2/c21-15-8-9-17(25-11-3-4-12-25)16(13-15)24-19(26)10-7-14-5-1-2-6-18(14)27-20(22)23/h1-2,5-10,13,20H,3-4,11-12H2,(H,24,26)/b10-7+.
What are the key properties of (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 392.83 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 16597489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).