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

C23H25F2N3O5 — CID 5308418

IUPACethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1
InChIInChI=1S/C23H25F2N3O5/c1-2-33-23(32)28-9-7-17(8-10-28)26-22(31)18-11-14(3-4-15(18)13-29)21(30)27-20-6-5-16(24)12-19(20)25/h3-6,11-12,17,29H,2,7-10,13H2,1H3,(H,26,31)(H,27,30)
InChIKeyUNWAGXXLLQGMDU-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.06
Rot. Bonds6

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

ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 5308418) has the molecular formula C23H25F2N3O5 and a molecular weight of 461.47 g/mol. Its IUPAC name is ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID5308418
Molecular FormulaC23H25F2N3O5
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Nameethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1
InChIInChI=1S/C23H25F2N3O5/c1-2-33-23(32)28-9-7-17(8-10-28)26-22(31)18-11-14(3-4-15(18)13-29)21(30)27-20-6-5-16(24)12-19(20)25/h3-6,11-12,17,29H,2,7-10,13H2,1H3,(H,26,31)(H,27,30)
InChIKeyUNWAGXXLLQGMDU-UHFFFAOYSA-N
XLogP3.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
CID 126457115
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 155901037
ethyl 4-(4-fluoro-2-iodoanilino)piperidine-1-carboxylate
CID 79768815
ethyl 4-[(2-amino-3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 110451817
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
ethyl 4-(4-fluoro-2-nitrosoanilino)piperidine-1-carboxylate
CID 89064489
ethyl 4-[(4-ethoxy-3-methylbenzoyl)amino]piperidine-1-carboxylate
CID 110762169
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]piperidine-1-carboxylate
CID 2815508
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (CID 5308418) is ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1.
What is the InChIKey of ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is UNWAGXXLLQGMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O5/c1-2-33-23(32)28-9-7-17(8-10-28)26-22(31)18-11-14(3-4-15(18)13-29)21(30)27-20-6-5-16(24)12-19(20)25/h3-6,11-12,17,29H,2,7-10,13H2,1H3,(H,26,31)(H,27,30).
What are the key properties of ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 461.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(2,4-difluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5308418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).