2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide

C20H26ClF3N2O3 — CID 155039598

IUPAC2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
SMILESCN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C20H26ClF3N2O3/c1-25(2)18(27)16-7-6-15(13-17(16)21)29-12-4-3-5-14-8-10-26(11-9-14)19(28)20(22,23)24/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyIHPHJCNTBYSUBP-UHFFFAOYSA-N
MW434.89 g/mol
LogP4.39
Rot. Bonds7

About 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide

2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide (PubChem CID 155039598) has the molecular formula C20H26ClF3N2O3 and a molecular weight of 434.89 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
PubChem CID155039598
Molecular FormulaC20H26ClF3N2O3
Molecular Weight434.89 g/mol
Exact Mass434.16
IUPAC Name2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
SMILESCN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C20H26ClF3N2O3/c1-25(2)18(27)16-7-6-15(13-17(16)21)29-12-4-3-5-14-8-10-26(11-9-14)19(28)20(22,23)24/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyIHPHJCNTBYSUBP-UHFFFAOYSA-N
XLogP4.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
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-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
CID 134434085
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-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 154612862
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040032
2-chloro-4-[(2R)-2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040033
2-chloro-N,N-dimethyl-4-[[1-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclopropyl]methoxy]benzamide
CID 134427287
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
tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
CID 152838496
benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
CID 154017618
2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 155024353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide (CID 155039598) is 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide is CN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide?
The InChIKey is IHPHJCNTBYSUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N2O3/c1-25(2)18(27)16-7-6-15(13-17(16)21)29-12-4-3-5-14-8-10-26(11-9-14)19(28)20(22,23)24/h6-7,13-14H,3-5,8-12H2,1-2H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide?
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide has a molecular weight of 434.89 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 155039598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).