1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C25H32F3N3O — CID 126696229

IUPAC1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H32F3N3O/c1-24(2,3)18-30-14-12-22(13-15-30)31(17-19-8-5-4-6-9-19)23(32)29-21-11-7-10-20(16-21)25(26,27)28/h4-11,16,22H,12-15,17-18H2,1-3H3,(H,29,32)
InChIKeyAAXDSELJZHLPMV-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.25
Rot. Bonds5

About 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696229) has the molecular formula C25H32F3N3O and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696229
Molecular FormulaC25H32F3N3O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H32F3N3O/c1-24(2,3)18-30-14-12-22(13-15-30)31(17-19-8-5-4-6-9-19)23(32)29-21-11-7-10-20(16-21)25(26,27)28/h4-11,16,22H,12-15,17-18H2,1-3H3,(H,29,32)
InChIKeyAAXDSELJZHLPMV-UHFFFAOYSA-N
XLogP6.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696229) is 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)CN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AAXDSELJZHLPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O/c1-24(2,3)18-30-14-12-22(13-15-30)31(17-19-8-5-4-6-9-19)23(32)29-21-11-7-10-20(16-21)25(26,27)28/h4-11,16,22H,12-15,17-18H2,1-3H3,(H,29,32).
What are the key properties of 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 447.55 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).