ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H20FN3O3 — CID 3958767

IUPACethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNC(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C18H20FN3O3/c1-5-25-18(24)15-10(2)16(20-11(15)3)12(4)21-22-17(23)13-6-8-14(19)9-7-13/h6-9,20H,5H2,1-4H3,(H,22,23)
InChIKeySHRJQQZITZZOAI-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.10
Rot. Bonds5

About ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3958767) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID3958767
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Nameethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNC(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C18H20FN3O3/c1-5-25-18(24)15-10(2)16(20-11(15)3)12(4)21-22-17(23)13-6-8-14(19)9-7-13/h6-9,20H,5H2,1-4H3,(H,22,23)
InChIKeySHRJQQZITZZOAI-UHFFFAOYSA-N
XLogP3.10
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3958767) is ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(C)=NNC(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SHRJQQZITZZOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-5-25-18(24)15-10(2)16(20-11(15)3)12(4)21-22-17(23)13-6-8-14(19)9-7-13/h6-9,20H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3958767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).