2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid

C23H33ClF2N2O4 — CID 155024346

IUPAC2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(OCCCC(F)(F)C2CCN(C(=O)O)C(C(C)(C)C)C2)cc1Cl
InChIInChI=1S/C23H33ClF2N2O4/c1-22(2,3)19-13-15(9-11-28(19)21(30)31)23(25,26)10-6-12-32-16-7-8-17(18(24)14-16)20(29)27(4)5/h7-8,14-15,19H,6,9-13H2,1-5H3,(H,30,31)
InChIKeyWHTNCXMETSMLNJ-UHFFFAOYSA-N
MW474.98 g/mol
LogP5.64
Rot. Bonds7

About 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid (PubChem CID 155024346) has the molecular formula C23H33ClF2N2O4 and a molecular weight of 474.98 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid
PubChem CID155024346
Molecular FormulaC23H33ClF2N2O4
Molecular Weight474.98 g/mol
Exact Mass474.21
IUPAC Name2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(OCCCC(F)(F)C2CCN(C(=O)O)C(C(C)(C)C)C2)cc1Cl
InChIInChI=1S/C23H33ClF2N2O4/c1-22(2,3)19-13-15(9-11-28(19)21(30)31)23(25,26)10-6-12-32-16-7-8-17(18(24)14-16)20(29)27(4)5/h7-8,14-15,19H,6,9-13H2,1-5H3,(H,30,31)
InChIKeyWHTNCXMETSMLNJ-UHFFFAOYSA-N
XLogP5.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 55.64
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

2-chloro-4-[4,4-difluoro-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 134427272
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid
CID 69159589
2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 134427316
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 155040052
2-chloro-4-(2,2-dimethyl-3-piperidin-4-ylpropoxy)-N,N-dimethylbenzamide
CID 142325162
2-chloro-4-(4,4-difluoro-5-propyloct-7-enoxy)-N,N-dimethylbenzamide
CID 142321132
4-[3-(6-azaspiro[2.5]octan-2-yl)propoxy]-2-chloro-N,N-dimethylbenzamide
CID 155024335
4-[3-[(2S)-6-azaspiro[2.5]octan-2-yl]propoxy]-2-chloro-N,N-dimethylbenzamide
CID 134434143
2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
CID 134434085
benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
CID 154017618

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid (CID 155024346) is 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid is CN(C)C(=O)c1ccc(OCCCC(F)(F)C2CCN(C(=O)O)C(C(C)(C)C)C2)cc1Cl.
What is the InChIKey of 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid?
The InChIKey is WHTNCXMETSMLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClF2N2O4/c1-22(2,3)19-13-15(9-11-28(19)21(30)31)23(25,26)10-6-12-32-16-7-8-17(18(24)14-16)20(29)27(4)5/h7-8,14-15,19H,6,9-13H2,1-5H3,(H,30,31).
What are the key properties of 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid has a molecular weight of 474.98 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155024346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).