N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide

C28H35F3N2O3 — CID 177003811

IUPACN-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide
SMILESCOc1ccccc1C1CCC(OCC2NCCCC2N(Cc2ccccc2)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C28H35F3N2O3/c1-35-26-12-6-5-10-23(26)21-13-15-22(16-14-21)36-19-24-25(11-7-17-32-24)33(27(34)28(29,30)31)18-20-8-3-2-4-9-20/h2-6,8-10,12,21-22,24-25,32H,7,11,13-19H2,1H3
InChIKeyITZYSDCHXVGIGT-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.45
Rot. Bonds8

About N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide

N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide (PubChem CID 177003811) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide
PubChem CID177003811
Molecular FormulaC28H35F3N2O3
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC NameN-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide
SMILESCOc1ccccc1C1CCC(OCC2NCCCC2N(Cc2ccccc2)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C28H35F3N2O3/c1-35-26-12-6-5-10-23(26)21-13-15-22(16-14-21)36-19-24-25(11-7-17-32-24)33(27(34)28(29,30)31)18-20-8-3-2-4-9-20/h2-6,8-10,12,21-22,24-25,32H,7,11,13-19H2,1H3
InChIKeyITZYSDCHXVGIGT-UHFFFAOYSA-N
XLogP5.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide?
The IUPAC name of N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide (CID 177003811) is N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide is COc1ccccc1C1CCC(OCC2NCCCC2N(Cc2ccccc2)C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide?
The InChIKey is ITZYSDCHXVGIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O3/c1-35-26-12-6-5-10-23(26)21-13-15-22(16-14-21)36-19-24-25(11-7-17-32-24)33(27(34)28(29,30)31)18-20-8-3-2-4-9-20/h2-6,8-10,12,21-22,24-25,32H,7,11,13-19H2,1H3.
What are the key properties of N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide?
N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide has a molecular weight of 504.59 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 177003811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).