N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide

C35H37FN4O2 — CID 56670260

IUPACN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2F)CC1
InChIInChI=1S/C35H37FN4O2/c1-3-38(4-2)35(42)33(27-15-9-6-10-16-27)40-23-21-39(22-24-40)32-20-19-28(25-31(32)36)37-34(41)30-18-12-11-17-29(30)26-13-7-5-8-14-26/h5-20,25,33H,3-4,21-24H2,1-2H3,(H,37,41)
InChIKeyLXPTUYINJHUIPI-UHFFFAOYSA-N
MW564.71 g/mol
LogP6.48
Rot. Bonds9

About N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide (PubChem CID 56670260) has the molecular formula C35H37FN4O2 and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide
PubChem CID56670260
Molecular FormulaC35H37FN4O2
Molecular Weight564.71 g/mol
Exact Mass564.29
IUPAC NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2F)CC1
InChIInChI=1S/C35H37FN4O2/c1-3-38(4-2)35(42)33(27-15-9-6-10-16-27)40-23-21-39(22-24-40)32-20-19-28(25-31(32)36)37-34(41)30-18-12-11-17-29(30)26-13-7-5-8-14-26/h5-20,25,33H,3-4,21-24H2,1-2H3,(H,37,41)
InChIKeyLXPTUYINJHUIPI-UHFFFAOYSA-N
XLogP6.48
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide (CID 56670260) is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2F)CC1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide?
The InChIKey is LXPTUYINJHUIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O2/c1-3-38(4-2)35(42)33(27-15-9-6-10-16-27)40-23-21-39(22-24-40)32-20-19-28(25-31(32)36)37-34(41)30-18-12-11-17-29(30)26-13-7-5-8-14-26/h5-20,25,33H,3-4,21-24H2,1-2H3,(H,37,41).
What are the key properties of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide?
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide has a molecular weight of 564.71 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-phenylbenzamide is sourced from PubChem (CID 56670260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).