methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate

C22H25FN2O2 — CID 54423643

IUPACmethyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(NC2CCN(Cc3ccccc3)CC2)ccc1F
InChIInChI=1S/C22H25FN2O2/c1-27-22(26)10-7-18-15-20(8-9-21(18)23)24-19-11-13-25(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19,24H,11-14,16H2,1H3
InChIKeyWCNZIVLITSVBJT-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.09
Rot. Bonds6

About methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate

methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate (PubChem CID 54423643) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate
PubChem CID54423643
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Namemethyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(NC2CCN(Cc3ccccc3)CC2)ccc1F
InChIInChI=1S/C22H25FN2O2/c1-27-22(26)10-7-18-15-20(8-9-21(18)23)24-19-11-13-25(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19,24H,11-14,16H2,1H3
InChIKeyWCNZIVLITSVBJT-UHFFFAOYSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.09
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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Related Compounds

(E)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 10292658
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
CID 6157661
(E)-3-[3-(1-{4-[(E)-2-(2-Fluoro-phenyl)-vinyl]-benzyl}-3-isopropyl-ureido)-phenyl]-acrylic acid methyl ester
CID 11102779
(E)-3-[3-(1-{4-[(E)-2-(3-Fluoro-phenyl)-vinyl]-benzyl}-3-isopropyl-ureido)-phenyl]-acrylic acid methyl ester
CID 11102780
(E)-3-[3-(1-{4-[(E)-2-(4-Fluoro-phenyl)-vinyl]-benzyl}-3-isopropyl-ureido)-phenyl]-acrylic acid methyl ester
CID 11145151
(S,E)-N-(1-(4-fluoro-3-morpholinophenyl)ethyl)-3-(4-fluorophenyl)acrylamide
CID 9799604
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 9903242
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 9946633
(E)-3-(2,4-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 10177282
(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11291708
(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide
CID 11394514
(E)-3-(3-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11428185

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate (CID 54423643) is methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate is COC(=O)C=Cc1cc(NC2CCN(Cc3ccccc3)CC2)ccc1F.
What is the InChIKey of methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate?
The InChIKey is WCNZIVLITSVBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-27-22(26)10-7-18-15-20(8-9-21(18)23)24-19-11-13-25(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19,24H,11-14,16H2,1H3.
What are the key properties of methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate?
methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate has a molecular weight of 368.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 54423643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).