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

C25H31F3N2O2 — CID 69218791

IUPAC[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31F3N2O2/c1-23(2,3)21(29-22(31)32)24(19-10-7-11-20(16-19)25(26,27)28)12-14-30(15-13-24)17-18-8-5-4-6-9-18/h4-11,16,21,29H,12-15,17H2,1-3H3,(H,31,32)
InChIKeyXFFGSLLZLDJOGD-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.92
Rot. Bonds5

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

[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 69218791) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID69218791
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31F3N2O2/c1-23(2,3)21(29-22(31)32)24(19-10-7-11-20(16-19)25(26,27)28)12-14-30(15-13-24)17-18-8-5-4-6-9-18/h4-11,16,21,29H,12-15,17H2,1-3H3,(H,31,32)
InChIKeyXFFGSLLZLDJOGD-UHFFFAOYSA-N
XLogP5.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid (CID 69218791) is [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is XFFGSLLZLDJOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-23(2,3)21(29-22(31)32)24(19-10-7-11-20(16-19)25(26,27)28)12-14-30(15-13-24)17-18-8-5-4-6-9-18/h4-11,16,21,29H,12-15,17H2,1-3H3,(H,31,32).
What are the key properties of [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 448.53 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 69218791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).