[4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C23H23FN4O3 — CID 44568384

IUPAC[4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C23H23FN4O3/c1-25-16-21(14-22(25)23(29)26-12-2-3-13-26)27(15-17-4-6-18(24)7-5-17)19-8-10-20(11-9-19)28(30)31/h4-11,14,16H,2-3,12-13,15H2,1H3
InChIKeySOIPUKRJUHBHBK-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.65
Rot. Bonds6

About [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568384) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568384
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name[4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C23H23FN4O3/c1-25-16-21(14-22(25)23(29)26-12-2-3-13-26)27(15-17-4-6-18(24)7-5-17)19-8-10-20(11-9-19)28(30)31/h4-11,14,16H,2-3,12-13,15H2,1H3
InChIKeySOIPUKRJUHBHBK-UHFFFAOYSA-N
XLogP4.65
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568384) is [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cn1cc(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1.
What is the InChIKey of [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SOIPUKRJUHBHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-25-16-21(14-22(25)23(29)26-12-2-3-13-26)27(15-17-4-6-18(24)7-5-17)19-8-10-20(11-9-19)28(30)31/h4-11,14,16H,2-3,12-13,15H2,1H3.
What are the key properties of [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 422.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).