[4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone

C19H21FN4O3S — CID 2881644

IUPAC[4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21FN4O3S/c20-14-12-17(24(26)27)16(13-15(14)21-5-1-2-6-21)22-7-9-23(10-8-22)19(25)18-4-3-11-28-18/h3-4,11-13H,1-2,5-10H2
InChIKeySXARATGIICCNJR-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.36
Rot. Bonds4

About [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2881644) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2881644
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name[4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21FN4O3S/c20-14-12-17(24(26)27)16(13-15(14)21-5-1-2-6-21)22-7-9-23(10-8-22)19(25)18-4-3-11-28-18/h3-4,11-13H,1-2,5-10H2
InChIKeySXARATGIICCNJR-UHFFFAOYSA-N
XLogP3.36
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
[4-(2-Fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 610572
4-[4-Fluoro-5-(4-methylpiperidyl)-2-nitrophenyl]piperazinyl 2-thienyl ketone
CID 2881247
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 2904576
[4-[3-(Cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2915839
N-[4-(3-methyl-1-piperidinyl)-3-nitrophenyl]-2-thiophenecarboxamide
CID 2949298
[4-[3-(Ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2960766
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]-2-thiophenecarboxamide
CID 2966065
N-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 3165283
N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 44526216
N-[5-nitro-2-(1-pyrrolidinyl)phenyl]-2-thiophenecarboxamide
CID 2966315
Cambridge id 6041410
CID 2881769

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 2881644) is [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SXARATGIICCNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c20-14-12-17(24(26)27)16(13-15(14)21-5-1-2-6-21)22-7-9-23(10-8-22)19(25)18-4-3-11-28-18/h3-4,11-13H,1-2,5-10H2.
What are the key properties of [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 404.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2881644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).