1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide

C18H24BrF3N2O3S — CID 155946142

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C18H24BrF3N2O3S/c1-3-4-9-23-17(25)13-6-5-12(2)24(11-13)28(26,27)16-8-7-14(19)10-15(16)18(20,21)22/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,23,25)
InChIKeySOYKZXPMUAHGGL-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.17
Rot. Bonds6

About 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide

1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide (PubChem CID 155946142) has the molecular formula C18H24BrF3N2O3S and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide
PubChem CID155946142
Molecular FormulaC18H24BrF3N2O3S
Molecular Weight485.37 g/mol
Exact Mass484.06
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C18H24BrF3N2O3S/c1-3-4-9-23-17(25)13-6-5-12(2)24(11-13)28(26,27)16-8-7-14(19)10-15(16)18(20,21)22/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,23,25)
InChIKeySOYKZXPMUAHGGL-UHFFFAOYSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
CID 60568174
N-butyl-6-methyl-1-(8-methylquinolin-5-yl)sulfonylpiperidine-3-carboxamide
CID 60568240
N-butyl-1-(4-methoxy-3-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxamide
CID 60568273
N-butyl-6-methyl-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 60568206
1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 47072156
6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104356
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
(3R,6R)-1-acetyl-N-butyl-6-methylpiperidine-3-carboxamide
CID 95675542
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
CID 92876535
(3R,6S)-N-butyl-6-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidine-3-carboxamide
CID 97314165
N-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188517
N-butyl-1-(2-hydroxy-2-phenylacetyl)-6-methylpiperidine-3-carboxamide
CID 111464473

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide (CID 155946142) is 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide is CCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide?
The InChIKey is SOYKZXPMUAHGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O3S/c1-3-4-9-23-17(25)13-6-5-12(2)24(11-13)28(26,27)16-8-7-14(19)10-15(16)18(20,21)22/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,23,25).
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide?
1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide has a molecular weight of 485.37 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 155946142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).