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

C20H20F3N3O3 — CID 26577535

IUPACN-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H20F3N3O3/c1-13-2-5-16(6-3-13)24-19(27)14-8-10-25(11-9-14)17-7-4-15(20(21,22)23)12-18(17)26(28)29/h2-7,12,14H,8-11H2,1H3,(H,24,27)
InChIKeyRJBKWQWRYFQURL-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.78
Rot. Bonds4

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

N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 26577535) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID26577535
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC NameN-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H20F3N3O3/c1-13-2-5-16(6-3-13)24-19(27)14-8-10-25(11-9-14)17-7-4-15(20(21,22)23)12-18(17)26(28)29/h2-7,12,14H,8-11H2,1H3,(H,24,27)
InChIKeyRJBKWQWRYFQURL-UHFFFAOYSA-N
XLogP4.78
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 27365291
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-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-(2,5-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681545
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-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 26577535) is N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is RJBKWQWRYFQURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-13-2-5-16(6-3-13)24-19(27)14-8-10-25(11-9-14)17-7-4-15(20(21,22)23)12-18(17)26(28)29/h2-7,12,14H,8-11H2,1H3,(H,24,27).
What are the key properties of N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 26577535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).