(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone

C19H21FN4O3S — CID 166792027

IUPAC(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)s1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1
InChIInChI=1S/C19H21FN4O3S/c20-18-6-5-17(28-18)19(25)23-11-9-21(10-12-23)14-3-4-15(24(26)27)16(13-14)22-7-1-2-8-22/h3-6,13H,1-2,7-12H2
InChIKeyZHIFMVUURFRXOB-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.36
Rot. Bonds4

About (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone

(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone (PubChem CID 166792027) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
PubChem CID166792027
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)s1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1
InChIInChI=1S/C19H21FN4O3S/c20-18-6-5-17(28-18)19(25)23-11-9-21(10-12-23)14-3-4-15(24(26)27)16(13-14)22-7-1-2-8-22/h3-6,13H,1-2,7-12H2
InChIKeyZHIFMVUURFRXOB-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

5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2968044
(5-fluorothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 170766752
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804

Frequently Asked Questions

What is the IUPAC name of (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone (CID 166792027) is (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone is O=C(c1ccc(F)s1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1.
What is the InChIKey of (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is ZHIFMVUURFRXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c20-18-6-5-17(28-18)19(25)23-11-9-21(10-12-23)14-3-4-15(24(26)27)16(13-14)22-7-1-2-8-22/h3-6,13H,1-2,7-12H2.
What are the key properties of (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone 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 (5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166792027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).