(E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide

C18H23ClFN3O2 — CID 134422896

IUPAC(E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide
SMILESO=CNCCN1CCC(CNC(=O)/C=C/c2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C18H23ClFN3O2/c19-16-9-15(10-17(20)11-16)1-2-18(25)22-12-14-3-6-23(7-4-14)8-5-21-13-24/h1-2,9-11,13-14H,3-8,12H2,(H,21,24)(H,22,25)/b2-1+
InChIKeyIKLYJHQXLSNWID-OWOJBTEDSA-N
MW367.85 g/mol
LogP2.07
Rot. Bonds8

About (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide

(E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 134422896) has the molecular formula C18H23ClFN3O2 and a molecular weight of 367.85 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide
PubChem CID134422896
Molecular FormulaC18H23ClFN3O2
Molecular Weight367.85 g/mol
Exact Mass367.15
IUPAC Name(E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide
SMILESO=CNCCN1CCC(CNC(=O)/C=C/c2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C18H23ClFN3O2/c19-16-9-15(10-17(20)11-16)1-2-18(25)22-12-14-3-6-23(7-4-14)8-5-21-13-24/h1-2,9-11,13-14H,3-8,12H2,(H,21,24)(H,22,25)/b2-1+
InChIKeyIKLYJHQXLSNWID-OWOJBTEDSA-N
XLogP2.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 146616862
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 45480771
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 98634365
3,5-dichloro-N-[[1-[2-(cyclopropylphosphanylamino)ethyl]piperidin-4-yl]methyl]benzamide
CID 134423011
4-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]piperidine-1-carboxylic acid
CID 174690173
(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600198
(E)-3-(4-chlorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600248
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529151

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide (CID 134422896) is (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide is O=CNCCN1CCC(CNC(=O)/C=C/c2cc(F)cc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is IKLYJHQXLSNWID-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H23ClFN3O2/c19-16-9-15(10-17(20)11-16)1-2-18(25)22-12-14-3-6-23(7-4-14)8-5-21-13-24/h1-2,9-11,13-14H,3-8,12H2,(H,21,24)(H,22,25)/b2-1+.
What are the key properties of (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide?
(E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 367.85 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 134422896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).