1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide

C22H25F3N6O3 — CID 55705510

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCN(c2ncccn2)CC1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25F3N6O3/c23-22(24,25)16-2-3-18(19(14-16)31(33)34)29-10-4-15(5-11-29)20(32)28-17-6-12-30(13-7-17)21-26-8-1-9-27-21/h1-3,8-9,14-15,17H,4-7,10-13H2,(H,28,32)
InChIKeyJTDAJHPLHCIWCO-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.41
Rot. Bonds5

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide

1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide (PubChem CID 55705510) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
PubChem CID55705510
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCN(c2ncccn2)CC1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25F3N6O3/c23-22(24,25)16-2-3-18(19(14-16)31(33)34)29-10-4-15(5-11-29)20(32)28-17-6-12-30(13-7-17)21-26-8-1-9-27-21/h1-3,8-9,14-15,17H,4-7,10-13H2,(H,28,32)
InChIKeyJTDAJHPLHCIWCO-UHFFFAOYSA-N
XLogP3.41
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-[2-(ethylamino)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119506614
N-(3-fluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26579221
N'-(2-hydroxybenzoyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 27693886
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide
CID 112827683
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417
N-(3-aminopropyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119406552
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 26795651
N-(2,5-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681545

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide (CID 55705510) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide is O=C(NC1CCN(c2ncccn2)CC1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The InChIKey is JTDAJHPLHCIWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c23-22(24,25)16-2-3-18(19(14-16)31(33)34)29-10-4-15(5-11-29)20(32)28-17-6-12-30(13-7-17)21-26-8-1-9-27-21/h1-3,8-9,14-15,17H,4-7,10-13H2,(H,28,32).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55705510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).