1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

C16H22F2N3O2+ — CID 8557038

IUPAC1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESC[C@H](NC(=O)C[NH+]1CCC(C(N)=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O2/c1-10(13-3-2-12(17)8-14(13)18)20-15(22)9-21-6-4-11(5-7-21)16(19)23/h2-3,8,10-11H,4-7,9H2,1H3,(H2,19,23)(H,20,22)/p+1/t10-/m0/s1
InChIKeyLGRNVGKLSOQYSM-JTQLQIEISA-O
MW326.37 g/mol
LogP-0.08
Rot. Bonds5

About 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8557038) has the molecular formula C16H22F2N3O2+ and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8557038
Molecular FormulaC16H22F2N3O2+
Molecular Weight326.37 g/mol
Exact Mass326.17
IUPAC Name1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESC[C@H](NC(=O)C[NH+]1CCC(C(N)=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O2/c1-10(13-3-2-12(17)8-14(13)18)20-15(22)9-21-6-4-11(5-7-21)16(19)23/h2-3,8,10-11H,4-7,9H2,1H3,(H2,19,23)(H,20,22)/p+1/t10-/m0/s1
InChIKeyLGRNVGKLSOQYSM-JTQLQIEISA-O
XLogP-0.08
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530820
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
2-cyclopentyl-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 78778579
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582830
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592392
2-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 94081336
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8557038) is 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is C[C@H](NC(=O)C[NH+]1CCC(C(N)=O)CC1)c1ccc(F)cc1F.
What is the InChIKey of 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is LGRNVGKLSOQYSM-JTQLQIEISA-O. The full InChI is InChI=1S/C16H21F2N3O2/c1-10(13-3-2-12(17)8-14(13)18)20-15(22)9-21-6-4-11(5-7-21)16(19)23/h2-3,8,10-11H,4-7,9H2,1H3,(H2,19,23)(H,20,22)/p+1/t10-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 326.37 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8557038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).