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

C24H28FN3O5 — CID 3237830

IUPACethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2CO)CC1
InChIInChI=1S/C24H28FN3O5/c1-2-33-24(32)28-11-9-20(10-12-28)27-23(31)21-13-17(5-6-18(21)15-29)22(30)26-14-16-3-7-19(25)8-4-16/h3-8,13,20,29H,2,9-12,14-15H2,1H3,(H,26,30)(H,27,31)
InChIKeyHHZQOLFKTZHSNA-UHFFFAOYSA-N
MW457.50 g/mol
LogP2.60
Rot. Bonds7

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

ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 3237830) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID3237830
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nameethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2CO)CC1
InChIInChI=1S/C24H28FN3O5/c1-2-33-24(32)28-11-9-20(10-12-28)27-23(31)21-13-17(5-6-18(21)15-29)22(30)26-14-16-3-7-19(25)8-4-16/h3-8,13,20,29H,2,9-12,14-15H2,1H3,(H,26,30)(H,27,31)
InChIKeyHHZQOLFKTZHSNA-UHFFFAOYSA-N
XLogP2.60
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (CID 3237830) is ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2CO)CC1.
What is the InChIKey of ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is HHZQOLFKTZHSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-2-33-24(32)28-11-9-20(10-12-28)27-23(31)21-13-17(5-6-18(21)15-29)22(30)26-14-16-3-7-19(25)8-4-16/h3-8,13,20,29H,2,9-12,14-15H2,1H3,(H,26,30)(H,27,31).
What are the key properties of ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 457.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3237830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).