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

C33H44F3N3O4 — CID 18538921

IUPAC1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43N3O2.C2HF3O2/c1-25-9-11-29(12-10-25)24-34(31(36)30-15-21-33(22-16-30)26(2)35)18-6-17-32-19-13-28(14-20-32)23-27-7-4-3-5-8-27;3-2(4,5)1(6)7/h3-5,7-12,28,30H,6,13-24H2,1-2H3;(H,6,7)
InChIKeyFSFZERIWFMLESF-UHFFFAOYSA-N
MW603.73 g/mol
LogP5.56
Rot. Bonds9

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

1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18538921) has the molecular formula C33H44F3N3O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID18538921
Molecular FormulaC33H44F3N3O4
Molecular Weight603.73 g/mol
Exact Mass603.33
IUPAC Name1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43N3O2.C2HF3O2/c1-25-9-11-29(12-10-25)24-34(31(36)30-15-21-33(22-16-30)26(2)35)18-6-17-32-19-13-28(14-20-32)23-27-7-4-3-5-8-27;3-2(4,5)1(6)7/h3-5,7-12,28,30H,6,13-24H2,1-2H3;(H,6,7)
InChIKeyFSFZERIWFMLESF-UHFFFAOYSA-N
XLogP5.56
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18538921) is 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccc(C)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FSFZERIWFMLESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2.C2HF3O2/c1-25-9-11-29(12-10-25)24-34(31(36)30-15-21-33(22-16-30)26(2)35)18-6-17-32-19-13-28(14-20-32)23-27-7-4-3-5-8-27;3-2(4,5)1(6)7/h3-5,7-12,28,30H,6,13-24H2,1-2H3;(H,6,7).
What are the key properties of 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.73 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18538921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).