ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate

C23H26FN3O5 — CID 126457115

IUPACethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccccc3F)ccc2CO)CC1
InChIInChI=1S/C23H26FN3O5/c1-2-32-23(31)27-11-9-17(10-12-27)25-22(30)18-13-15(7-8-16(18)14-28)21(29)26-20-6-4-3-5-19(20)24/h3-8,13,17,28H,2,9-12,14H2,1H3,(H,25,30)(H,26,29)
InChIKeyBWGAFRFEKHFTEH-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.92
Rot. Bonds6

About ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 126457115) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID126457115
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Nameethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccccc3F)ccc2CO)CC1
InChIInChI=1S/C23H26FN3O5/c1-2-32-23(31)27-11-9-17(10-12-27)25-22(30)18-13-15(7-8-16(18)14-28)21(29)26-20-6-4-3-5-19(20)24/h3-8,13,17,28H,2,9-12,14H2,1H3,(H,25,30)(H,26,29)
InChIKeyBWGAFRFEKHFTEH-UHFFFAOYSA-N
XLogP2.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
CID 5308418
ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 46253372
ethyl 4-[(2-amino-3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 110451817
ethyl 4-[[2-(2-fluoroanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261821
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
ethyl 4-[4-[(2-benzamidobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610496
butyl 4-[(2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 108559345
ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 109286246
ethyl 4-[[5-[(2-ethylphenyl)carbamoyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 109160203
ethyl 4-[[2-(4-bromobenzoyl)benzoyl]amino]piperidine-1-carboxylate
CID 36884910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (CID 126457115) is ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccccc3F)ccc2CO)CC1.
What is the InChIKey of ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is BWGAFRFEKHFTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-2-32-23(31)27-11-9-17(10-12-27)25-22(30)18-13-15(7-8-16(18)14-28)21(29)26-20-6-4-3-5-19(20)24/h3-8,13,17,28H,2,9-12,14H2,1H3,(H,25,30)(H,26,29).
What are the key properties of ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 126457115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).