4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C16H18BrFN2O — CID 43641734

IUPAC4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCCc1cccc(F)c1
InChIInChI=1S/C16H18BrFN2O/c1-11(2)20-10-13(17)9-15(20)16(21)19-7-6-12-4-3-5-14(18)8-12/h3-5,8-11H,6-7H2,1-2H3,(H,19,21)
InChIKeyBLYVVGUZPAKGRG-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.94
Rot. Bonds5

About 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 43641734) has the molecular formula C16H18BrFN2O and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID43641734
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC Name4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCCc1cccc(F)c1
InChIInChI=1S/C16H18BrFN2O/c1-11(2)20-10-13(17)9-15(20)16(21)19-7-6-12-4-3-5-14(18)8-12/h3-5,8-11H,6-7H2,1-2H3,(H,19,21)
InChIKeyBLYVVGUZPAKGRG-UHFFFAOYSA-N
XLogP3.94
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
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(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 43641734) is 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NCCc1cccc(F)c1.
What is the InChIKey of 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is BLYVVGUZPAKGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-11(2)20-10-13(17)9-15(20)16(21)19-7-6-12-4-3-5-14(18)8-12/h3-5,8-11H,6-7H2,1-2H3,(H,19,21).
What are the key properties of 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 353.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 43641734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).