N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide

C16H23F2N2O2+ — CID 8930997

IUPACN-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H22F2N2O2/c1-11-7-12(2)9-20(8-11)10-15(21)19-13-3-5-14(6-4-13)22-16(17)18/h3-6,11-12,16H,7-10H2,1-2H3,(H,19,21)/p+1/t11-,12-/m0/s1
InChIKeyXLBCEXMYNCPPNL-RYUDHWBXSA-O
MW313.37 g/mol
LogP1.79
Rot. Bonds5

About N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide

N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide (PubChem CID 8930997) has the molecular formula C16H23F2N2O2+ and a molecular weight of 313.37 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
PubChem CID8930997
Molecular FormulaC16H23F2N2O2+
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H22F2N2O2/c1-11-7-12(2)9-20(8-11)10-15(21)19-13-3-5-14(6-4-13)22-16(17)18/h3-6,11-12,16H,7-10H2,1-2H3,(H,19,21)/p+1/t11-,12-/m0/s1
InChIKeyXLBCEXMYNCPPNL-RYUDHWBXSA-O
XLogP1.79
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930587
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540741
N-(4-methoxyphenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 2681839
4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8930945
N-(3-acetylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930165
N-(3,4-difluorophenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8540767
N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545287
N-(4-acetamidophenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 35049094
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide (CID 8930997) is N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide is C[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)C1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is XLBCEXMYNCPPNL-RYUDHWBXSA-O. The full InChI is InChI=1S/C16H22F2N2O2/c1-11-7-12(2)9-20(8-11)10-15(21)19-13-3-5-14(6-4-13)22-16(17)18/h3-6,11-12,16H,7-10H2,1-2H3,(H,19,21)/p+1/t11-,12-/m0/s1.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 313.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8930997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).