ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

C20H24FN3O3 — CID 3235851

IUPACethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1
InChIInChI=1S/C20H24FN3O3/c1-3-27-20(26)24-10-8-16(9-11-24)23-19(25)17-12-18(22-13(17)2)14-4-6-15(21)7-5-14/h4-7,12,16,22H,3,8-11H2,1-2H3,(H,23,25)
InChIKeyAPFLWOVHANLUQH-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.48
Rot. Bonds4

About ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 3235851) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID3235851
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nameethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1
InChIInChI=1S/C20H24FN3O3/c1-3-27-20(26)24-10-8-16(9-11-24)23-19(25)17-12-18(22-13(17)2)14-4-6-15(21)7-5-14/h4-7,12,16,22H,3,8-11H2,1-2H3,(H,23,25)
InChIKeyAPFLWOVHANLUQH-UHFFFAOYSA-N
XLogP3.48
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (CID 3235851) is ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1.
What is the InChIKey of ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is APFLWOVHANLUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-3-27-20(26)24-10-8-16(9-11-24)23-19(25)17-12-18(22-13(17)2)14-4-6-15(21)7-5-14/h4-7,12,16,22H,3,8-11H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3235851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).