N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide

C24H29F3N4O3 — CID 118521918

IUPACN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)[n+]3[O-])c2)CC1
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)29-21(32)17-10-12-30(13-11-17)15-16-6-4-7-18(14-16)28-22(33)19-8-5-9-20(31(19)34)24(25,26)27/h4-9,14,17H,10-13,15H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyCJAUPRJSNJGFTP-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.72
Rot. Bonds5

About N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide

N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide (PubChem CID 118521918) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide
PubChem CID118521918
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)[n+]3[O-])c2)CC1
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)29-21(32)17-10-12-30(13-11-17)15-16-6-4-7-18(14-16)28-22(33)19-8-5-9-20(31(19)34)24(25,26)27/h4-9,14,17H,10-13,15H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyCJAUPRJSNJGFTP-UHFFFAOYSA-N
XLogP3.72
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide?
The IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide (CID 118521918) is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)[n+]3[O-])c2)CC1.
What is the InChIKey of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide?
The InChIKey is CJAUPRJSNJGFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-23(2,3)29-21(32)17-10-12-30(13-11-17)15-16-6-4-7-18(14-16)28-22(33)19-8-5-9-20(31(19)34)24(25,26)27/h4-9,14,17H,10-13,15H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide?
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 118521918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).