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

C26H35FN4O2 — CID 16667089

IUPAC2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1
InChIInChI=1S/C26H35FN4O2/c1-4-19(5-2)25(32)29-21-12-13-23(22(27)18-21)30-14-16-31(17-15-30)24(26(33)28-6-3)20-10-8-7-9-11-20/h7-13,18-19,24H,4-6,14-17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyWIGSPKSKQKXYFM-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.20
Rot. Bonds9

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

2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide (PubChem CID 16667089) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
PubChem CID16667089
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1
InChIInChI=1S/C26H35FN4O2/c1-4-19(5-2)25(32)29-21-12-13-23(22(27)18-21)30-14-16-31(17-15-30)24(26(33)28-6-3)20-10-8-7-9-11-20/h7-13,18-19,24H,4-6,14-17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyWIGSPKSKQKXYFM-UHFFFAOYSA-N
XLogP4.20
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
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 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide?
The IUPAC name of 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide (CID 16667089) is 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide is CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(CC)CC)cc2F)CC1.
What is the InChIKey of 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide?
The InChIKey is WIGSPKSKQKXYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-4-19(5-2)25(32)29-21-12-13-23(22(27)18-21)30-14-16-31(17-15-30)24(26(33)28-6-3)20-10-8-7-9-11-20/h7-13,18-19,24H,4-6,14-17H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide?
2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide has a molecular weight of 454.59 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide is sourced from PubChem (CID 16667089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).