2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide

C37H38N2O2 — CID 58495879

IUPAC2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide
SMILESCCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3cccc4c3Cc3ccccc3-4)cc2)CC1
InChIInChI=1S/C37H38N2O2/c1-2-21-38-37(41)36(27-9-4-3-5-10-27)28-19-22-39(23-20-28)30-17-15-26(16-18-30)24-35(40)33-14-8-13-32-31-12-7-6-11-29(31)25-34(32)33/h3-18,28,36H,2,19-25H2,1H3,(H,38,41)
InChIKeyVSSIPBISMGZPCV-UHFFFAOYSA-N
MW542.72 g/mol
LogP7.21
Rot. Bonds9

About 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide

2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide (PubChem CID 58495879) has the molecular formula C37H38N2O2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide.

Molecular Properties

Compound Name2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide
PubChem CID58495879
Molecular FormulaC37H38N2O2
Molecular Weight542.72 g/mol
Exact Mass542.29
IUPAC Name2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide
SMILESCCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3cccc4c3Cc3ccccc3-4)cc2)CC1
InChIInChI=1S/C37H38N2O2/c1-2-21-38-37(41)36(27-9-4-3-5-10-27)28-19-22-39(23-20-28)30-17-15-26(16-18-30)24-35(40)33-14-8-13-32-31-12-7-6-11-29(31)25-34(32)33/h3-18,28,36H,2,19-25H2,1H3,(H,38,41)
InChIKeyVSSIPBISMGZPCV-UHFFFAOYSA-N
XLogP7.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide?
The IUPAC name of 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide (CID 58495879) is 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide.
What is the SMILES notation for 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide?
The canonical SMILES for 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide is CCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(CC(=O)c3cccc4c3Cc3ccccc3-4)cc2)CC1.
What is the InChIKey of 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide?
The InChIKey is VSSIPBISMGZPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O2/c1-2-21-38-37(41)36(27-9-4-3-5-10-27)28-19-22-39(23-20-28)30-17-15-26(16-18-30)24-35(40)33-14-8-13-32-31-12-7-6-11-29(31)25-34(32)33/h3-18,28,36H,2,19-25H2,1H3,(H,38,41).
What are the key properties of 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide?
2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide has a molecular weight of 542.72 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(9H-fluoren-1-yl)-2-oxoethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide is sourced from PubChem (CID 58495879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).