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

C32H38F3N3O4 — CID 22676636

IUPAC1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N3O2.C2HF3O2/c1-35-29-15-13-28(14-16-29)31-30(34)33(24-27-11-6-3-7-12-27)20-8-19-32-21-17-26(18-22-32)23-25-9-4-2-5-10-25;3-2(4,5)1(6)7/h2-7,9-16,26H,8,17-24H2,1H3,(H,31,34);(H,6,7)
InChIKeyJWKDHUVYMROZMU-UHFFFAOYSA-N
MW585.67 g/mol
LogP6.71
Rot. Bonds10

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

1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 22676636) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID22676636
Molecular FormulaC32H38F3N3O4
Molecular Weight585.67 g/mol
Exact Mass585.28
IUPAC Name1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)N(CCCN2CCC(Cc3ccccc3)CC2)Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N3O2.C2HF3O2/c1-35-29-15-13-28(14-16-29)31-30(34)33(24-27-11-6-3-7-12-27)20-8-19-32-21-17-26(18-22-32)23-25-9-4-2-5-10-25;3-2(4,5)1(6)7/h2-7,9-16,26H,8,17-24H2,1H3,(H,31,34);(H,6,7)
InChIKeyJWKDHUVYMROZMU-UHFFFAOYSA-N
XLogP6.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (CID 22676636) is 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is COc1ccc(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-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is JWKDHUVYMROZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2.C2HF3O2/c1-35-29-15-13-28(14-16-29)31-30(34)33(24-27-11-6-3-7-12-27)20-8-19-32-21-17-26(18-22-32)23-25-9-4-2-5-10-25;3-2(4,5)1(6)7/h2-7,9-16,26H,8,17-24H2,1H3,(H,31,34);(H,6,7).
What are the key properties of 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 585.67 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).