[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid

C22H25F3N2O2 — CID 67542716

IUPAC[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid
SMILESCN(CC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H25F3N2O2/c1-26(20(28)29)16-21(18-8-5-9-19(14-18)22(23,24)25)10-12-27(13-11-21)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,28,29)
InChIKeyYKKLSHKIDBFAEH-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.85
Rot. Bonds5

About [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid

[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid (PubChem CID 67542716) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid
PubChem CID67542716
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid
SMILESCN(CC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H25F3N2O2/c1-26(20(28)29)16-21(18-8-5-9-19(14-18)22(23,24)25)10-12-27(13-11-21)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,28,29)
InChIKeyYKKLSHKIDBFAEH-UHFFFAOYSA-N
XLogP4.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid
CID 66772776
[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
CID 69218791
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
N,N-dimethyl-1-[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methanamine
CID 53318453
1-[(1-phenylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 10597114
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
1-(furan-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3784702
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 103728549
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine
CID 157050111

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid (CID 67542716) is [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid is CN(CC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid?
The InChIKey is YKKLSHKIDBFAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-26(20(28)29)16-21(18-8-5-9-19(14-18)22(23,24)25)10-12-27(13-11-21)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,28,29).
What are the key properties of [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid?
[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid has a molecular weight of 406.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67542716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).