N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C20H20F3N3O3S — CID 27365291

IUPACN-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCSc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-30-16-5-3-15(4-6-16)24-19(27)13-8-10-25(11-9-13)17-7-2-14(20(21,22)23)12-18(17)26(28)29/h2-7,12-13H,8-11H2,1H3,(H,24,27)
InChIKeyCCNBDFLMZBRFKJ-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.19
Rot. Bonds5

About N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 27365291) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID27365291
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCSc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-30-16-5-3-15(4-6-16)24-19(27)13-8-10-25(11-9-13)17-7-2-14(20(21,22)23)12-18(17)26(28)29/h2-7,12-13H,8-11H2,1H3,(H,24,27)
InChIKeyCCNBDFLMZBRFKJ-UHFFFAOYSA-N
XLogP5.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
N-(4-morpholin-4-ylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 46559440
N-(3-fluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26579221
N-(4-acetamido-3-chlorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25470003
N-(6-methoxy-3-pyridinyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26711349
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417
N-(2,5-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681545
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-[2-(methylcarbamoyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55407609
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
N-[2-(ethylamino)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119506614
N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26582381

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 27365291) is N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is CSc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is CCNBDFLMZBRFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-30-16-5-3-15(4-6-16)24-19(27)13-8-10-25(11-9-13)17-7-2-14(20(21,22)23)12-18(17)26(28)29/h2-7,12-13H,8-11H2,1H3,(H,24,27).
What are the key properties of N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 27365291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).