ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate

C27H27FN4O4 — CID 46360819

IUPACethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3cc(C(=O)Nc4ccccc4F)ccn3)CC2)c1
InChIInChI=1S/C27H27FN4O4/c1-2-36-27(35)20-6-5-7-21(16-20)30-25(33)18-11-14-32(15-12-18)24-17-19(10-13-29-24)26(34)31-23-9-4-3-8-22(23)28/h3-10,13,16-18H,2,11-12,14-15H2,1H3,(H,30,33)(H,31,34)
InChIKeyQIKCJEHZPQBMJT-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.50
Rot. Bonds7

About ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate

ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 46360819) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID46360819
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Nameethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3cc(C(=O)Nc4ccccc4F)ccn3)CC2)c1
InChIInChI=1S/C27H27FN4O4/c1-2-36-27(35)20-6-5-7-21(16-20)30-25(33)18-11-14-32(15-12-18)24-17-19(10-13-29-24)26(34)31-23-9-4-3-8-22(23)28/h3-10,13,16-18H,2,11-12,14-15H2,1H3,(H,30,33)(H,31,34)
InChIKeyQIKCJEHZPQBMJT-UHFFFAOYSA-N
XLogP4.50
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate (CID 46360819) is ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCN(c3cc(C(=O)Nc4ccccc4F)ccn3)CC2)c1.
What is the InChIKey of ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is QIKCJEHZPQBMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-2-36-27(35)20-6-5-7-21(16-20)30-25(33)18-11-14-32(15-12-18)24-17-19(10-13-29-24)26(34)31-23-9-4-3-8-22(23)28/h3-10,13,16-18H,2,11-12,14-15H2,1H3,(H,30,33)(H,31,34).
What are the key properties of ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 490.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[4-[(2-fluorophenyl)carbamoyl]-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 46360819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).