(E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide

C27H32F2N2O5 — CID 160990544

IUPAC(E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide
SMILESCCC(=O)N(CC1CCN(CCc2cccc(F)c2)CC1)c1cccc(F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28F2N2O.C4H4O4/c1-2-23(28)27(22-8-4-7-21(25)16-22)17-19-10-13-26(14-11-19)12-9-18-5-3-6-20(24)15-18;5-3(6)1-2-4(7)8/h3-8,15-16,19H,2,9-14,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTUOJCPIHMLWESZ-WLHGVMLRSA-N
MW502.56 g/mol
LogP4.37
Rot. Bonds9

About (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide

(E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide (PubChem CID 160990544) has the molecular formula C27H32F2N2O5 and a molecular weight of 502.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide
PubChem CID160990544
Molecular FormulaC27H32F2N2O5
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Name(E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide
SMILESCCC(=O)N(CC1CCN(CCc2cccc(F)c2)CC1)c1cccc(F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28F2N2O.C4H4O4/c1-2-23(28)27(22-8-4-7-21(25)16-22)17-19-10-13-26(14-11-19)12-9-18-5-3-6-20(24)15-18;5-3(6)1-2-4(7)8/h3-8,15-16,19H,2,9-14,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTUOJCPIHMLWESZ-WLHGVMLRSA-N
XLogP4.37
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]propanamide
CID 24769365
(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 158094757
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 60502457
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104
(2R)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N,1-dimethylpiperidine-2-carboxamide
CID 42403620
N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethylpyrimidine-5-carboxamide
CID 72847651
1-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-2-oxopyridine-4-carboxamide
CID 72922458
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 60502323
N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 42528622
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide?
The IUPAC name of (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide (CID 160990544) is (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide is CCC(=O)N(CC1CCN(CCc2cccc(F)c2)CC1)c1cccc(F)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide?
The InChIKey is TUOJCPIHMLWESZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H28F2N2O.C4H4O4/c1-2-23(28)27(22-8-4-7-21(25)16-22)17-19-10-13-26(14-11-19)12-9-18-5-3-6-20(24)15-18;5-3(6)1-2-4(7)8/h3-8,15-16,19H,2,9-14,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide?
(E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide has a molecular weight of 502.56 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(3-fluorophenyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 160990544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).