[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C19H19F2N3O3 — CID 51120965

IUPAC[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCN(Cc1ccc(F)cc1F)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C19H19F2N3O3/c1-22(12-13-4-5-14(20)10-17(13)21)15-6-7-18(24(26)27)16(11-15)19(25)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyIZZRQFMTDMENBW-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.75
Rot. Bonds5

About [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 51120965) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID51120965
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCN(Cc1ccc(F)cc1F)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C19H19F2N3O3/c1-22(12-13-4-5-14(20)10-17(13)21)15-6-7-18(24(26)27)16(11-15)19(25)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyIZZRQFMTDMENBW-UHFFFAOYSA-N
XLogP3.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883107
N-(2,6-dimethylphenyl)-2-[N-methyl-4-nitro-3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 133334354
[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023524
[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133271715
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774

Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 51120965) is [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is CN(Cc1ccc(F)cc1F)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IZZRQFMTDMENBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-22(12-13-4-5-14(20)10-17(13)21)15-6-7-18(24(26)27)16(11-15)19(25)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 375.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 51120965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).