(Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide

C39H41FN4O6 — CID 123379903

IUPAC(Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3cccnc3)cc2F)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C35H37FN4O2.C4H4O4/c1-3-38(4-2)35(42)34(27-11-6-5-7-12-27)40-21-19-39(20-22-40)32-17-16-26(23-31(32)36)24-33(41)30-15-9-8-14-29(30)28-13-10-18-37-25-28;5-3(6)1-2-4(7)8/h5-18,23,25,34H,3-4,19-22,24H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVDOSVLLLJNREHV-BTJKTKAUSA-N
MW680.78 g/mol
LogP5.76
Rot. Bonds12

About (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide

(Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 123379903) has the molecular formula C39H41FN4O6 and a molecular weight of 680.78 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID123379903
Molecular FormulaC39H41FN4O6
Molecular Weight680.78 g/mol
Exact Mass680.30
IUPAC Name(Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3cccnc3)cc2F)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C35H37FN4O2.C4H4O4/c1-3-38(4-2)35(42)34(27-11-6-5-7-12-27)40-21-19-39(20-22-40)32-17-16-26(23-31(32)36)24-33(41)30-15-9-8-14-29(30)28-13-10-18-37-25-28;5-3(6)1-2-4(7)8/h5-18,23,25,34H,3-4,19-22,24H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVDOSVLLLJNREHV-BTJKTKAUSA-N
XLogP5.76
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide (CID 123379903) is (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3cccnc3)cc2F)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is VDOSVLLLJNREHV-BTJKTKAUSA-N. The full InChI is InChI=1S/C35H37FN4O2.C4H4O4/c1-3-38(4-2)35(42)34(27-11-6-5-7-12-27)40-21-19-39(20-22-40)32-17-16-26(23-31(32)36)24-33(41)30-15-9-8-14-29(30)28-13-10-18-37-25-28;5-3(6)1-2-4(7)8/h5-18,23,25,34H,3-4,19-22,24H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide?
(Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 680.78 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 123379903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).