1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea

C22H26F3N3O3 — CID 112825822

IUPAC1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1OCC(F)(F)F
InChIInChI=1S/C22H26F3N3O3/c1-30-19-8-7-18(13-20(19)31-15-22(23,24)25)27-21(29)26-17-9-11-28(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14-15H2,1H3,(H2,26,27,29)
InChIKeyPNEIBLJIGVXAIF-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.42
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea

1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 112825822) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID112825822
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCOc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1OCC(F)(F)F
InChIInChI=1S/C22H26F3N3O3/c1-30-19-8-7-18(13-20(19)31-15-22(23,24)25)27-21(29)26-17-9-11-28(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14-15H2,1H3,(H2,26,27,29)
InChIKeyPNEIBLJIGVXAIF-UHFFFAOYSA-N
XLogP4.42
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
N-(1-benzylpiperidin-4-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 29291844
1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 55817120
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 74226991
1-(3-benzyl-4-methoxyphenyl)-3-(1-propylpiperidin-4-yl)urea
CID 78832230
N-(1-benzylpiperidin-4-yl)-2-methoxy-4-(methylamino)benzamide
CID 58730731
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
4-acetamido-N-(1-benzylpiperidin-4-yl)-2-phenylmethoxybenzamide
CID 154225250
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea (CID 112825822) is 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea is COc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1OCC(F)(F)F.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is PNEIBLJIGVXAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-30-19-8-7-18(13-20(19)31-15-22(23,24)25)27-21(29)26-17-9-11-28(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14-15H2,1H3,(H2,26,27,29).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 437.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 112825822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).