ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate

C22H23FN2O4 — CID 50804505

IUPACethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(C(=O)c3ccccc3F)C2)c1
InChIInChI=1S/C22H23FN2O4/c1-2-29-22(28)15-7-5-9-17(13-15)24-20(26)16-8-6-12-25(14-16)21(27)18-10-3-4-11-19(18)23/h3-5,7,9-11,13,16H,2,6,8,12,14H2,1H3,(H,24,26)
InChIKeyXQMYQCOORTUXCO-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.49
Rot. Bonds5

About ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate

ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 50804505) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
PubChem CID50804505
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Nameethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(C(=O)c3ccccc3F)C2)c1
InChIInChI=1S/C22H23FN2O4/c1-2-29-22(28)15-7-5-9-17(13-15)24-20(26)16-8-6-12-25(14-16)21(27)18-10-3-4-11-19(18)23/h3-5,7,9-11,13,16H,2,6,8,12,14H2,1H3,(H,24,26)
InChIKeyXQMYQCOORTUXCO-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50803904
ethyl 3-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46604295
ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 46774412
1-[3-[(2-fluorobenzoyl)amino]benzoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 50829352
N-(2,4-dimethylphenyl)-1-(2-fluorobenzoyl)piperidine-3-carboxamide
CID 50803874
(3R)-1-(2-fluorobenzoyl)-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94367783
(3S)-N-(5-chloro-2-methylphenyl)-1-(2-fluorobenzoyl)piperidine-3-carboxamide
CID 93069842
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
(3R)-N-(3-fluorophenyl)-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 94082579
1-(2-methylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17395315

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate (CID 50804505) is ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN(C(=O)c3ccccc3F)C2)c1.
What is the InChIKey of ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is XQMYQCOORTUXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-2-29-22(28)15-7-5-9-17(13-15)24-20(26)16-8-6-12-25(14-16)21(27)18-10-3-4-11-19(18)23/h3-5,7,9-11,13,16H,2,6,8,12,14H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate?
ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 398.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 50804505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).