2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide

C27H31ClF3N3O3 — CID 162619452

IUPAC2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCC(OC3CCN(C(=O)C(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C27H31ClF3N3O3/c1-32-25(35)22-8-7-19(17-23(22)28)33-13-9-20(10-14-33)37-21-11-15-34(16-12-21)26(36)24(27(29,30)31)18-5-3-2-4-6-18/h2-8,17,20-21,24H,9-16H2,1H3,(H,32,35)
InChIKeyAKJKZJLASHJCIS-UHFFFAOYSA-N
MW538.01 g/mol
LogP5.02
Rot. Bonds6

About 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide

2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide (PubChem CID 162619452) has the molecular formula C27H31ClF3N3O3 and a molecular weight of 538.01 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide
PubChem CID162619452
Molecular FormulaC27H31ClF3N3O3
Molecular Weight538.01 g/mol
Exact Mass537.20
IUPAC Name2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCC(OC3CCN(C(=O)C(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C27H31ClF3N3O3/c1-32-25(35)22-8-7-19(17-23(22)28)33-13-9-20(10-14-33)37-21-11-15-34(16-12-21)26(36)24(27(29,30)31)18-5-3-2-4-6-18/h2-8,17,20-21,24H,9-16H2,1H3,(H,32,35)
InChIKeyAKJKZJLASHJCIS-UHFFFAOYSA-N
XLogP5.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.01
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129197473
2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355434
2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129197403
2-chloro-N,N-dimethyl-4-[4-[1-[2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309780
2-chloro-4-[4-[3-[(2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide
CID 166750670
5-cyclopropyl-4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-2-fluoro-N-methylbenzamide
CID 122485924
1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
CID 142321114
2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide
CID 142321244
3,3,3-trifluoro-1-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpropan-1-one
CID 90703935
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360512
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
N-(1-benzylpiperidin-4-yl)-2-chloro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
CID 24995350

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide?
The IUPAC name of 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide (CID 162619452) is 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide is CNC(=O)c1ccc(N2CCC(OC3CCN(C(=O)C(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide?
The InChIKey is AKJKZJLASHJCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N3O3/c1-32-25(35)22-8-7-19(17-23(22)28)33-13-9-20(10-14-33)37-21-11-15-34(16-12-21)26(36)24(27(29,30)31)18-5-3-2-4-6-18/h2-8,17,20-21,24H,9-16H2,1H3,(H,32,35).
What are the key properties of 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide?
2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide has a molecular weight of 538.01 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-[4-[1-(3,3,3-trifluoro-2-phenylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]benzamide is sourced from PubChem (CID 162619452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).