1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C32H42F3N3O4 — CID 18538768

IUPAC1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H41N3O2.C2HF3O2/c1-25(34)32-21-15-29(16-22-32)30(35)33(24-28-11-6-3-7-12-28)18-8-17-31-19-13-27(14-20-31)23-26-9-4-2-5-10-26;3-2(4,5)1(6)7/h2-7,9-12,27,29H,8,13-24H2,1H3;(H,6,7)
InChIKeyBRLLOFXXCIZDHW-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.25
Rot. Bonds9

About 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18538768) has the molecular formula C32H42F3N3O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID18538768
Molecular FormulaC32H42F3N3O4
Molecular Weight589.70 g/mol
Exact Mass589.31
IUPAC Name1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H41N3O2.C2HF3O2/c1-25(34)32-21-15-29(16-22-32)30(35)33(24-28-11-6-3-7-12-28)18-8-17-31-19-13-27(14-20-31)23-26-9-4-2-5-10-26;3-2(4,5)1(6)7/h2-7,9-12,27,29H,8,13-24H2,1H3;(H,6,7)
InChIKeyBRLLOFXXCIZDHW-UHFFFAOYSA-N
XLogP5.25
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18538768) is 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BRLLOFXXCIZDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O2.C2HF3O2/c1-25(34)32-21-15-29(16-22-32)30(35)33(24-28-11-6-3-7-12-28)18-8-17-31-19-13-27(14-20-31)23-26-9-4-2-5-10-26;3-2(4,5)1(6)7/h2-7,9-12,27,29H,8,13-24H2,1H3;(H,6,7).
What are the key properties of 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.70 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18538768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).