ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate

C16H20F2N2O3 — CID 171701426

IUPACethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCC(F)(F)CC2)cc1
InChIInChI=1S/C16H20F2N2O3/c1-2-23-15(22)12-3-5-13(6-4-12)19-14(21)11-20-9-7-16(17,18)8-10-20/h3-6H,2,7-11H2,1H3,(H,19,21)
InChIKeyGUZFSYZIQSPCPE-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.53
Rot. Bonds5

About ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate (PubChem CID 171701426) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
PubChem CID171701426
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Nameethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCC(F)(F)CC2)cc1
InChIInChI=1S/C16H20F2N2O3/c1-2-23-15(22)12-3-5-13(6-4-12)19-14(21)11-20-9-7-16(17,18)8-10-20/h3-6H,2,7-11H2,1H3,(H,19,21)
InChIKeyGUZFSYZIQSPCPE-UHFFFAOYSA-N
XLogP2.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
ethyl 4-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]piperazine-1-carboxylate
CID 8932058
ethyl 4-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
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ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
ethyl 4-[[2-[(2R)-2-propan-2-ylmorpholin-4-yl]acetyl]amino]benzoate
CID 97260580
ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate
CID 3220815
ethyl 4-[2-(4-acetylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8932201
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
2-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]phenyl]ethylcarbamic acid
CID 166791857
ethyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate
CID 6467490
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CID 109017437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate (CID 171701426) is ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCC(F)(F)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate?
The InChIKey is GUZFSYZIQSPCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-2-23-15(22)12-3-5-13(6-4-12)19-14(21)11-20-9-7-16(17,18)8-10-20/h3-6H,2,7-11H2,1H3,(H,19,21).
What are the key properties of ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate has a molecular weight of 326.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 171701426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).