(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone

C19H18F3N3O5S — CID 60505995

IUPAC(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H18F3N3O5S/c1-13-2-4-14(5-3-13)18(26)24-10-8-23(9-11-24)16-7-6-15(12-17(16)25(27)28)31(29,30)19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyQMXDJAHAINHJIA-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.16
Rot. Bonds4

About (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone

(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone (PubChem CID 60505995) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
PubChem CID60505995
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H18F3N3O5S/c1-13-2-4-14(5-3-13)18(26)24-10-8-23(9-11-24)16-7-6-15(12-17(16)25(27)28)31(29,30)19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyQMXDJAHAINHJIA-UHFFFAOYSA-N
XLogP3.16
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.16
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

[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 133381236
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
(4-ethylphenyl)-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 26559343
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825002

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone (CID 60505995) is (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is QMXDJAHAINHJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-13-2-4-14(5-3-13)18(26)24-10-8-23(9-11-24)16-7-6-15(12-17(16)25(27)28)31(29,30)19(20,21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone?
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 457.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 60505995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).