2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide

C22H26F2N2O2 — CID 95486417

IUPAC2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(CN2CCC[C@H](CCc3c(F)cccc3F)C2)cc1
InChIInChI=1S/C22H26F2N2O2/c23-20-4-1-5-21(24)19(20)11-8-16-3-2-12-26(13-16)14-17-6-9-18(10-7-17)28-15-22(25)27/h1,4-7,9-10,16H,2-3,8,11-15H2,(H2,25,27)/t16-/m1/s1
InChIKeySQKLOFLKKLOMOJ-MRXNPFEDSA-N
MW388.46 g/mol
LogP3.67
Rot. Bonds8

About 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide

2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide (PubChem CID 95486417) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide
PubChem CID95486417
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(CN2CCC[C@H](CCc3c(F)cccc3F)C2)cc1
InChIInChI=1S/C22H26F2N2O2/c23-20-4-1-5-21(24)19(20)11-8-16-3-2-12-26(13-16)14-17-6-9-18(10-7-17)28-15-22(25)27/h1,4-7,9-10,16H,2-3,8,11-15H2,(H2,25,27)/t16-/m1/s1
InChIKeySQKLOFLKKLOMOJ-MRXNPFEDSA-N
XLogP3.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 61206346
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenoxy]acetamide
CID 62069126
5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine
CID 95556773
2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
3-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-3-yl]propanoic acid
CID 122101111
4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
2-[2-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethyl]pyridine
CID 95707838
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
2-[4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 63251014
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
3-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
CID 56914557
2-[4-[[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125019773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide (CID 95486417) is 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide is NC(=O)COc1ccc(CN2CCC[C@H](CCc3c(F)cccc3F)C2)cc1.
What is the InChIKey of 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide?
The InChIKey is SQKLOFLKKLOMOJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c23-20-4-1-5-21(24)19(20)11-8-16-3-2-12-26(13-16)14-17-6-9-18(10-7-17)28-15-22(25)27/h1,4-7,9-10,16H,2-3,8,11-15H2,(H2,25,27)/t16-/m1/s1.
What are the key properties of 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide?
2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide has a molecular weight of 388.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]acetamide is sourced from PubChem (CID 95486417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).