[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

C22H29F2N3O+2 — CID 8639286

IUPAC[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H27F2N3O/c1-16(18-7-8-20(23)21(24)13-18)25-14-22(28)26-19-9-11-27(12-10-19)15-17-5-3-2-4-6-17/h2-8,13,16,19,25H,9-12,14-15H2,1H3,(H,26,28)/p+2/t16-/m1/s1
InChIKeyXTGHYDMBJNLMDR-MRXNPFEDSA-P
MW389.49 g/mol
LogP0.95
Rot. Bonds7

About [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 8639286) has the molecular formula C22H29F2N3O+2 and a molecular weight of 389.49 g/mol. Its IUPAC name is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID8639286
Molecular FormulaC22H29F2N3O+2
Molecular Weight389.49 g/mol
Exact Mass389.23
IUPAC Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H27F2N3O/c1-16(18-7-8-20(23)21(24)13-18)25-14-22(28)26-19-9-11-27(12-10-19)15-17-5-3-2-4-6-17/h2-8,13,16,19,25H,9-12,14-15H2,1H3,(H,26,28)/p+2/t16-/m1/s1
InChIKeyXTGHYDMBJNLMDR-MRXNPFEDSA-P
XLogP0.95
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium with MolForge

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Related Compounds

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641765
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376014
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8710655
[2-(2-benzylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377062
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375590
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
N-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-2-fluorobenzamide
CID 2534255
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 8771167
[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 9377059
(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
CID 8590083
[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8898048

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (CID 8639286) is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is XTGHYDMBJNLMDR-MRXNPFEDSA-P. The full InChI is InChI=1S/C22H27F2N3O/c1-16(18-7-8-20(23)21(24)13-18)25-14-22(28)26-19-9-11-27(12-10-19)15-17-5-3-2-4-6-17/h2-8,13,16,19,25H,9-12,14-15H2,1H3,(H,26,28)/p+2/t16-/m1/s1.
What are the key properties of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 389.49 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 8639286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).