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

C31H34Cl2F3N3O3 — CID 22676701

IUPAC1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33Cl2N3O.C2HF3O2/c30-27-13-12-26(21-28(27)31)32-29(35)34(22-25-10-5-2-6-11-25)17-7-16-33-18-14-24(15-19-33)20-23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1-6,8-13,21,24H,7,14-20,22H2,(H,32,35);(H,6,7)
InChIKeyXBIBTSJKHGPASW-UHFFFAOYSA-N
MW624.53 g/mol
LogP8.01
Rot. Bonds9

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

1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 22676701) has the molecular formula C31H34Cl2F3N3O3 and a molecular weight of 624.53 g/mol. Its IUPAC name is 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID22676701
Molecular FormulaC31H34Cl2F3N3O3
Molecular Weight624.53 g/mol
Exact Mass623.19
IUPAC Name1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33Cl2N3O.C2HF3O2/c30-27-13-12-26(21-28(27)31)32-29(35)34(22-25-10-5-2-6-11-25)17-7-16-33-18-14-24(15-19-33)20-23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1-6,8-13,21,24H,7,14-20,22H2,(H,32,35);(H,6,7)
InChIKeyXBIBTSJKHGPASW-UHFFFAOYSA-N
XLogP8.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 58.01
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-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid (CID 22676701) is 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Cl)c(Cl)c1)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-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is XBIBTSJKHGPASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O.C2HF3O2/c30-27-13-12-26(21-28(27)31)32-29(35)34(22-25-10-5-2-6-11-25)17-7-16-33-18-14-24(15-19-33)20-23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1-6,8-13,21,24H,7,14-20,22H2,(H,32,35);(H,6,7).
What are the key properties of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid?
1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 624.53 g/mol, XLogP of 8.01, 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-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).