1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid

C34H42F3N3O3 — CID 22676634

IUPAC1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41N3O.C2HF3O2/c1-26(2)30-14-16-31(17-15-30)33-32(36)35(25-29-12-7-4-8-13-29)21-9-20-34-22-18-28(19-23-34)24-27-10-5-3-6-11-27;3-2(4,5)1(6)7/h3-8,10-17,26,28H,9,18-25H2,1-2H3,(H,33,36);(H,6,7)
InChIKeyQYCWJGWXGKTZJZ-UHFFFAOYSA-N
MW597.72 g/mol
LogP7.82
Rot. Bonds10

About 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid

1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 22676634) has the molecular formula C34H42F3N3O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID22676634
Molecular FormulaC34H42F3N3O3
Molecular Weight597.72 g/mol
Exact Mass597.32
IUPAC Name1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41N3O.C2HF3O2/c1-26(2)30-14-16-31(17-15-30)33-32(36)35(25-29-12-7-4-8-13-29)21-9-20-34-22-18-28(19-23-34)24-27-10-5-3-6-11-27;3-2(4,5)1(6)7/h3-8,10-17,26,28H,9,18-25H2,1-2H3,(H,33,36);(H,6,7)
InChIKeyQYCWJGWXGKTZJZ-UHFFFAOYSA-N
XLogP7.82
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid 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 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid (CID 22676634) is 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid is CC(C)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is QYCWJGWXGKTZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O.C2HF3O2/c1-26(2)30-14-16-31(17-15-30)33-32(36)35(25-29-12-7-4-8-13-29)21-9-20-34-22-18-28(19-23-34)24-27-10-5-3-6-11-27;3-2(4,5)1(6)7/h3-8,10-17,26,28H,9,18-25H2,1-2H3,(H,33,36);(H,6,7).
What are the key properties of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid?
1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 597.72 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-propan-2-ylphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).