N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C20H19ClF3N3O4 — CID 26582381

IUPACN-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19ClF3N3O4/c1-31-18-5-3-14(21)11-15(18)25-19(28)12-6-8-26(9-7-12)16-4-2-13(20(22,23)24)10-17(16)27(29)30/h2-5,10-12H,6-9H2,1H3,(H,25,28)
InChIKeyZKEVNKMAGQNQGS-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.13
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 26582381) has the molecular formula C20H19ClF3N3O4 and a molecular weight of 457.84 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID26582381
Molecular FormulaC20H19ClF3N3O4
Molecular Weight457.84 g/mol
Exact Mass457.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19ClF3N3O4/c1-31-18-5-3-14(21)11-15(18)25-19(28)12-6-8-26(9-7-12)16-4-2-13(20(22,23)24)10-17(16)27(29)30/h2-5,10-12H,6-9H2,1H3,(H,25,28)
InChIKeyZKEVNKMAGQNQGS-UHFFFAOYSA-N
XLogP5.13
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 55.13
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-(5-chloro-2-methoxyphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46802088
N-(2,5-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681545
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417
N-(4-acetamido-3-chlorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25470003
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
N-[2-(methylcarbamoyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55407609
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
N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 27365291
N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25354339
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-(3-fluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26579221

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 26582381) is N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is COc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is ZKEVNKMAGQNQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O4/c1-31-18-5-3-14(21)11-15(18)25-19(28)12-6-8-26(9-7-12)16-4-2-13(20(22,23)24)10-17(16)27(29)30/h2-5,10-12H,6-9H2,1H3,(H,25,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 457.84 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 26582381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).