[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone

C22H23F3N4O4S — CID 32756616

IUPAC[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cccs1)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C22H23F3N4O4S/c23-22(24,25)16-3-4-17(18(14-16)29(32)33)26-9-11-28(12-10-26)20(30)15-5-7-27(8-6-15)21(31)19-2-1-13-34-19/h1-4,13-15H,5-12H2
InChIKeyLTZIWFNRHTVQTI-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.88
Rot. Bonds4

About [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone

[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 32756616) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
PubChem CID32756616
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cccs1)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C22H23F3N4O4S/c23-22(24,25)16-3-4-17(18(14-16)29(32)33)26-9-11-28(12-10-26)20(30)15-5-7-27(8-6-15)21(31)19-2-1-13-34-19/h1-4,13-15H,5-12H2
InChIKeyLTZIWFNRHTVQTI-UHFFFAOYSA-N
XLogP3.88
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.88
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

[1-(thiophene-2-carbonyl)piperidin-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809876
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885511
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 32688287
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 26795651
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927

Frequently Asked Questions

What is the IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone (CID 32756616) is [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone is O=C(c1cccs1)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is LTZIWFNRHTVQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c23-22(24,25)16-3-4-17(18(14-16)29(32)33)26-9-11-28(12-10-26)20(30)15-5-7-27(8-6-15)21(31)19-2-1-13-34-19/h1-4,13-15H,5-12H2.
What are the key properties of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 496.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 32756616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).