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

C32H37F4N3O4 — CID 22676669

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36FN3O2.C2HF3O2/c1-36-29-14-12-28(13-15-29)32-30(35)34(23-26-8-10-27(31)11-9-26)19-5-18-33-20-16-25(17-21-33)22-24-6-3-2-4-7-24;3-2(4,5)1(6)7/h2-4,6-15,25H,5,16-23H2,1H3,(H,32,35);(H,6,7)
InChIKeyDLMOJFNENMIZNJ-UHFFFAOYSA-N
MW603.66 g/mol
LogP6.85
Rot. Bonds10

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

1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 22676669) has the molecular formula C32H37F4N3O4 and a molecular weight of 603.66 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID22676669
Molecular FormulaC32H37F4N3O4
Molecular Weight603.66 g/mol
Exact Mass603.27
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36FN3O2.C2HF3O2/c1-36-29-14-12-28(13-15-29)32-30(35)34(23-26-8-10-27(31)11-9-26)19-5-18-33-20-16-25(17-21-33)22-24-6-3-2-4-7-24;3-2(4,5)1(6)7/h2-4,6-15,25H,5,16-23H2,1H3,(H,32,35);(H,6,7)
InChIKeyDLMOJFNENMIZNJ-UHFFFAOYSA-N
XLogP6.85
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 56.85
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-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (CID 22676669) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccc(F)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is DLMOJFNENMIZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2.C2HF3O2/c1-36-29-14-12-28(13-15-29)32-30(35)34(23-26-8-10-27(31)11-9-26)19-5-18-33-20-16-25(17-21-33)22-24-6-3-2-4-7-24;3-2(4,5)1(6)7/h2-4,6-15,25H,5,16-23H2,1H3,(H,32,35);(H,6,7).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 603.66 g/mol, XLogP of 6.85, 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-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).