N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

C33H32ClN2O2P — CID 140527054

IUPACN-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(=CP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C33H32ClN2O2P/c34-39(28-18-8-2-9-19-28,29-20-10-3-11-21-29,30-22-12-4-13-23-30)26-31(33(38)36-24-14-5-15-25-36)35-32(37)27-16-6-1-7-17-27/h1-4,6-13,16-23,26H,5,14-15,24-25H2,(H,35,37)
InChIKeyMXWNLFXWOQAMGA-UHFFFAOYSA-N
MW555.06 g/mol
LogP5.95
Rot. Bonds7

About N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 140527054) has the molecular formula C33H32ClN2O2P and a molecular weight of 555.06 g/mol. Its IUPAC name is N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID140527054
Molecular FormulaC33H32ClN2O2P
Molecular Weight555.06 g/mol
Exact Mass554.19
IUPAC NameN-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(=CP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C33H32ClN2O2P/c34-39(28-18-8-2-9-19-28,29-20-10-3-11-21-29,30-22-12-4-13-23-30)26-31(33(38)36-24-14-5-15-25-36)35-32(37)27-16-6-1-7-17-27/h1-4,6-13,16-23,26H,5,14-15,24-25H2,(H,35,37)
InChIKeyMXWNLFXWOQAMGA-UHFFFAOYSA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (CID 140527054) is N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is O=C(NC(=CP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1)c1ccccc1.
What is the InChIKey of N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is MXWNLFXWOQAMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN2O2P/c34-39(28-18-8-2-9-19-28,29-20-10-3-11-21-29,30-22-12-4-13-23-30)26-31(33(38)36-24-14-5-15-25-36)35-32(37)27-16-6-1-7-17-27/h1-4,6-13,16-23,26H,5,14-15,24-25H2,(H,35,37).
What are the key properties of N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 555.06 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[chloro(triphenyl)-λ5-phosphanyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 140527054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).