2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide

C37H41FN4O2 — CID 59728930

IUPAC2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide
SMILESCCNC(=O)N(c1ccc(F)cc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C37H41FN4O2/c1-5-39-36(44)42(31-18-14-28(38)15-19-31)32-22-24-41(25-23-32)30-20-16-29(17-21-30)40-35(43)34-9-7-6-8-33(34)26-10-12-27(13-11-26)37(2,3)4/h6-21,32H,5,22-25H2,1-4H3,(H,39,44)(H,40,43)
InChIKeyQETBSQIXJKRCOE-UHFFFAOYSA-N
MW592.76 g/mol
LogP8.25
Rot. Bonds7

About 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide

2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide (PubChem CID 59728930) has the molecular formula C37H41FN4O2 and a molecular weight of 592.76 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide
PubChem CID59728930
Molecular FormulaC37H41FN4O2
Molecular Weight592.76 g/mol
Exact Mass592.32
IUPAC Name2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide
SMILESCCNC(=O)N(c1ccc(F)cc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C37H41FN4O2/c1-5-39-36(44)42(31-18-14-28(38)15-19-31)32-22-24-41(25-23-32)30-20-16-29(17-21-30)40-35(43)34-9-7-6-8-33(34)26-10-12-27(13-11-26)37(2,3)4/h6-21,32H,5,22-25H2,1-4H3,(H,39,44)(H,40,43)
InChIKeyQETBSQIXJKRCOE-UHFFFAOYSA-N
XLogP8.25
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide (CID 59728930) is 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide is CCNC(=O)N(c1ccc(F)cc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2)CC1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide?
The InChIKey is QETBSQIXJKRCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN4O2/c1-5-39-36(44)42(31-18-14-28(38)15-19-31)32-22-24-41(25-23-32)30-20-16-29(17-21-30)40-35(43)34-9-7-6-8-33(34)26-10-12-27(13-11-26)37(2,3)4/h6-21,32H,5,22-25H2,1-4H3,(H,39,44)(H,40,43).
What are the key properties of 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide?
2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide has a molecular weight of 592.76 g/mol, XLogP of 8.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[4-[4-[N-(ethylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 59728930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).