1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

C32H37ClF3N3O4 — CID 22676592

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36ClN3O2.C2HF3O2/c1-36-29-13-11-28(12-14-29)32-30(35)34(23-26-9-5-10-27(31)22-26)18-6-17-33-19-15-25(16-20-33)21-24-7-3-2-4-8-24;3-2(4,5)1(6)7/h2-5,7-14,22,25H,6,15-21,23H2,1H3,(H,32,35);(H,6,7)
InChIKeyQWZLFSZJVDHJJS-UHFFFAOYSA-N
MW620.11 g/mol
LogP7.36
Rot. Bonds10

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 22676592) has the molecular formula C32H37ClF3N3O4 and a molecular weight of 620.11 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID22676592
Molecular FormulaC32H37ClF3N3O4
Molecular Weight620.11 g/mol
Exact Mass619.24
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36ClN3O2.C2HF3O2/c1-36-29-13-11-28(12-14-29)32-30(35)34(23-26-9-5-10-27(31)22-26)18-6-17-33-19-15-25(16-20-33)21-24-7-3-2-4-8-24;3-2(4,5)1(6)7/h2-5,7-14,22,25H,6,15-21,23H2,1H3,(H,32,35);(H,6,7)
InChIKeyQWZLFSZJVDHJJS-UHFFFAOYSA-N
XLogP7.36
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.11
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (CID 22676592) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is QWZLFSZJVDHJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2.C2HF3O2/c1-36-29-13-11-28(12-14-29)32-30(35)34(23-26-9-5-10-27(31)22-26)18-6-17-33-19-15-25(16-20-33)21-24-7-3-2-4-8-24;3-2(4,5)1(6)7/h2-5,7-14,22,25H,6,15-21,23H2,1H3,(H,32,35);(H,6,7).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 620.11 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).