methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate

C22H22F2N2O3 — CID 59023342

IUPACmethyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(F)c1NC(=O)C1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C22H22F2N2O3/c1-29-20(27)9-8-15-4-2-7-19(24)21(15)25-22(28)16-10-12-26(13-11-16)18-6-3-5-17(23)14-18/h2-9,14,16H,10-13H2,1H3,(H,25,28)/b9-8+
InChIKeyAUUPYJGLBAWXNU-CMDGGOBGSA-N
MW400.43 g/mol
LogP4.01
Rot. Bonds5

About methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 59023342) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID59023342
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(F)c1NC(=O)C1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C22H22F2N2O3/c1-29-20(27)9-8-15-4-2-7-19(24)21(15)25-22(28)16-10-12-26(13-11-16)18-6-3-5-17(23)14-18/h2-9,14,16H,10-13H2,1H3,(H,25,28)/b9-8+
InChIKeyAUUPYJGLBAWXNU-CMDGGOBGSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.01
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

N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide
CID 89155136
N-[1-[1-(3-chlorophenyl)piperidin-4-yl]ethenyl]-2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]aniline
CID 89155021
1-(3-fluorophenyl)piperidine-4-carboxamide
CID 117008345
N-(2,6-dimethylphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152337
N-(2,6-difluorophenyl)cyclopropanecarboxamide
CID 60631276
N-(4-chloro-2,5-dimethoxyphenyl)-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17153018
N-(5-chloro-2-methoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152311
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
1-(4-aminophenyl)-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 39453796
N-(4-chloro-2,5-dimethoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152391
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate (CID 59023342) is methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(F)c1NC(=O)C1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is AUUPYJGLBAWXNU-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-29-20(27)9-8-15-4-2-7-19(24)21(15)25-22(28)16-10-12-26(13-11-16)18-6-3-5-17(23)14-18/h2-9,14,16H,10-13H2,1H3,(H,25,28)/b9-8+.
What are the key properties of methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 400.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-fluoro-2-[[1-(3-fluorophenyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 59023342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).