1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid

C33H40F3N3O3 — CID 22676692

IUPAC1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C)c1NC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H39N3O.C2HF3O2/c1-25-11-9-12-26(2)30(25)32-31(35)34(24-29-15-7-4-8-16-29)20-10-19-33-21-17-28(18-22-33)23-27-13-5-3-6-14-27;3-2(4,5)1(6)7/h3-9,11-16,28H,10,17-24H2,1-2H3,(H,32,35);(H,6,7)
InChIKeyLAKSYYBQKPYLEE-UHFFFAOYSA-N
MW583.70 g/mol
LogP7.32
Rot. Bonds9

About 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid

1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 22676692) has the molecular formula C33H40F3N3O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID22676692
Molecular FormulaC33H40F3N3O3
Molecular Weight583.70 g/mol
Exact Mass583.30
IUPAC Name1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C)c1NC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H39N3O.C2HF3O2/c1-25-11-9-12-26(2)30(25)32-31(35)34(24-29-15-7-4-8-16-29)20-10-19-33-21-17-28(18-22-33)23-27-13-5-3-6-14-27;3-2(4,5)1(6)7/h3-9,11-16,28H,10,17-24H2,1-2H3,(H,32,35);(H,6,7)
InChIKeyLAKSYYBQKPYLEE-UHFFFAOYSA-N
XLogP7.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid (CID 22676692) is 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid is Cc1cccc(C)c1NC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is LAKSYYBQKPYLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O.C2HF3O2/c1-25-11-9-12-26(2)30(25)32-31(35)34(24-29-15-7-4-8-16-29)20-10-19-33-21-17-28(18-22-33)23-27-13-5-3-6-14-27;3-2(4,5)1(6)7/h3-9,11-16,28H,10,17-24H2,1-2H3,(H,32,35);(H,6,7).
What are the key properties of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid?
1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 583.70 g/mol, XLogP of 7.32, 9 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-(2,6-dimethylphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).