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

C21H22F3N3O4 — CID 25354339

IUPACN-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H22F3N3O4/c1-31-17-5-2-14(3-6-17)13-25-20(28)15-8-10-26(11-9-15)18-7-4-16(21(22,23)24)12-19(18)27(29)30/h2-7,12,15H,8-11,13H2,1H3,(H,25,28)
InChIKeyFMFYMHYDTJKCSE-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.16
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 25354339) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID25354339
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H22F3N3O4/c1-31-17-5-2-14(3-6-17)13-25-20(28)15-8-10-26(11-9-15)18-7-4-16(21(22,23)24)12-19(18)27(29)30/h2-7,12,15H,8-11,13H2,1H3,(H,25,28)
InChIKeyFMFYMHYDTJKCSE-UHFFFAOYSA-N
XLogP4.16
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.16
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

1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341521
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
N-[2-(ethylamino)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119506614
N-(3-aminopropyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119406552
N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 4876895
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26582381
N-[1-(2-methoxyphenyl)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42904930
N-(6-methoxy-3-pyridinyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26711349
(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 25354339) is N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is FMFYMHYDTJKCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-31-17-5-2-14(3-6-17)13-25-20(28)15-8-10-26(11-9-15)18-7-4-16(21(22,23)24)12-19(18)27(29)30/h2-7,12,15H,8-11,13H2,1H3,(H,25,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25354339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).