N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide

C18H25F3N2O4S — CID 60568174

IUPACN-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C18H25F3N2O4S/c1-3-4-11-22-17(24)14-10-9-13(2)23(12-14)28(25,26)16-8-6-5-7-15(16)27-18(19,20)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,24)
InChIKeyHPFOPBPVVTVIDL-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.29
Rot. Bonds7

About N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide

N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 60568174) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID60568174
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC NameN-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C18H25F3N2O4S/c1-3-4-11-22-17(24)14-10-9-13(2)23(12-14)28(25,26)16-8-6-5-7-15(16)27-18(19,20)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,24)
InChIKeyHPFOPBPVVTVIDL-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide
CID 155946142
N-butyl-1-(4-methoxy-3-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxamide
CID 60568273
N-butyl-6-methyl-1-(8-methylquinolin-5-yl)sulfonylpiperidine-3-carboxamide
CID 60568240
methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
CID 3775996
N-butyl-6-methyl-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 60568206
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
N-butyl-1-(2-hydroxy-2-phenylacetyl)-6-methylpiperidine-3-carboxamide
CID 111464473
(3R,6R)-1-acetyl-N-butyl-6-methylpiperidine-3-carboxamide
CID 95675542
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 47072156
1-(2-fluorophenyl)sulfonyl-N-nonylpiperidine-4-carboxamide
CID 46549939

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide (CID 60568174) is N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide is CCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is HPFOPBPVVTVIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-3-4-11-22-17(24)14-10-9-13(2)23(12-14)28(25,26)16-8-6-5-7-15(16)27-18(19,20)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,24).
What are the key properties of N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide?
N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 60568174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).