1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide

C28H28ClN3O3 — CID 50829376

IUPAC1-[3-[(4-chlorobenzoyl)amino]benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESC1CC(CN(C1)C(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)Cl)C(=O)NCCC4=CC=CC=C4
InChIInChI=1S/C28H28ClN3O3/c29-24-13-11-21(12-14-24)27(34)31-25-10-4-8-22(18-25)28(35)32-17-5-9-23(19-32)26(33)30-16-15-20-6-2-1-3-7-20/h1-4,6-8,10-14,18,23H,5,9,15-17,19H2,(H,30,33)(H,31,34)
InChIKeyNOUWDXWPDMFBGF-UHFFFAOYSA-N
MW490.00 g/mol
LogP4.60
Rot. Bonds7

About 1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide

1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide (PubChem CID 50829376) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 1-[3-[(4-chlorobenzoyl)amino]benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide
PubChem CID50829376
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name1-[3-[(4-chlorobenzoyl)amino]benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESC1CC(CN(C1)C(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)Cl)C(=O)NCCC4=CC=CC=C4
InChIInChI=1S/C28H28ClN3O3/c29-24-13-11-21(12-14-24)27(34)31-25-10-4-8-22(18-25)28(35)32-17-5-9-23(19-32)26(33)30-16-15-20-6-2-1-3-7-20/h1-4,6-8,10-14,18,23H,5,9,15-17,19H2,(H,30,33)(H,31,34)
InChIKeyNOUWDXWPDMFBGF-UHFFFAOYSA-N
XLogP4.60
TPSA78.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity718

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide?
The IUPAC name of 1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide (CID 50829376) is 1-[3-[(4-chlorobenzoyl)amino]benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide?
The canonical SMILES for 1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide is C1CC(CN(C1)C(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)Cl)C(=O)NCCC4=CC=CC=C4.
What is the InChIKey of 1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide?
The InChIKey is NOUWDXWPDMFBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c29-24-13-11-21(12-14-24)27(34)31-25-10-4-8-22(18-25)28(35)32-17-5-9-23(19-32)26(33)30-16-15-20-6-2-1-3-7-20/h1-4,6-8,10-14,18,23H,5,9,15-17,19H2,(H,30,33)(H,31,34).
What are the key properties of 1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide?
1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide has a molecular weight of 490.00 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-{3-[(4-chlorobenzoyl)amino]benzoyl}-N-phenethyl-3-piperidinecarboxamide is sourced from PubChem (CID 50829376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).