N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide

C32H32FN5O2 — CID 25151877

IUPACN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIInChI=1S/C32H32FN5O2/c1-2-35-32(40)30(23-9-4-3-5-10-23)38-19-17-37(18-20-38)29-15-14-25(21-28(29)33)36-31(39)27-13-7-6-12-26(27)24-11-8-16-34-22-24/h3-16,21-22,30H,2,17-20H2,1H3,(H,35,40)(H,36,39)
InChIKeyYYUXPUISOAQNJU-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.14
Rot. Bonds8

About N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide

N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide (PubChem CID 25151877) has the molecular formula C32H32FN5O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
PubChem CID25151877
Molecular FormulaC32H32FN5O2
Molecular Weight537.64 g/mol
Exact Mass537.25
IUPAC NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIInChI=1S/C32H32FN5O2/c1-2-35-32(40)30(23-9-4-3-5-10-23)38-19-17-37(18-20-38)29-15-14-25(21-28(29)33)36-31(39)27-13-7-6-12-26(27)24-11-8-16-34-22-24/h3-16,21-22,30H,2,17-20H2,1H3,(H,35,40)(H,36,39)
InChIKeyYYUXPUISOAQNJU-UHFFFAOYSA-N
XLogP5.14
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide (CID 25151877) is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The canonical SMILES for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide is CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1.
What is the InChIKey of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The InChIKey is YYUXPUISOAQNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O2/c1-2-35-32(40)30(23-9-4-3-5-10-23)38-19-17-37(18-20-38)29-15-14-25(21-28(29)33)36-31(39)27-13-7-6-12-26(27)24-11-8-16-34-22-24/h3-16,21-22,30H,2,17-20H2,1H3,(H,35,40)(H,36,39).
What are the key properties of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide has a molecular weight of 537.64 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide is sourced from PubChem (CID 25151877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).