N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C22H30F3N3O4S — CID 55806126

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C1CCCCC1
InChIInChI=1S/C22H30F3N3O4S/c23-22(24,25)18-8-4-5-9-19(18)33(31,32)28-14-10-17(11-15-28)21(30)27-13-12-26-20(29)16-6-2-1-3-7-16/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,26,29)(H,27,30)
InChIKeyHDXDNJZQGCZQFD-UHFFFAOYSA-N
MW489.56 g/mol
LogP2.92
Rot. Bonds7

About N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 55806126) has the molecular formula C22H30F3N3O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID55806126
Molecular FormulaC22H30F3N3O4S
Molecular Weight489.56 g/mol
Exact Mass489.19
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C1CCCCC1
InChIInChI=1S/C22H30F3N3O4S/c23-22(24,25)18-8-4-5-9-19(18)33(31,32)28-14-10-17(11-15-28)21(30)27-13-12-26-20(29)16-6-2-1-3-7-16/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,26,29)(H,27,30)
InChIKeyHDXDNJZQGCZQFD-UHFFFAOYSA-N
XLogP2.92
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4844092
N-[(2-methylphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27839070
N-[3-(N-ethylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55397868
N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 17459265
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
N-(2-methyl-2-morpholin-4-ylpropyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24638481
N-(2-hydroxyphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46665454
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
CID 173136747
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24573050
N-(2-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26208452
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane
CID 173136746
N-(2,6-diethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26880378

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 55806126) is N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C1CCCCC1.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is HDXDNJZQGCZQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O4S/c23-22(24,25)18-8-4-5-9-19(18)33(31,32)28-14-10-17(11-15-28)21(30)27-13-12-26-20(29)16-6-2-1-3-7-16/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,26,29)(H,27,30).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55806126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).