4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide

C29H34Cl2F3N3O3 — CID 155069763

IUPAC4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C29H34Cl2F3N3O3/c1-35(2)26(38)21-3-5-25(6-4-21)36-11-7-19(8-12-36)15-20-9-13-37(14-10-20)27(39)28(40,29(32,33)34)22-16-23(30)18-24(31)17-22/h3-6,16-20,40H,7-15H2,1-2H3
InChIKeyBVKXSEHPKJMPBW-UHFFFAOYSA-N
MW600.51 g/mol
LogP5.99
Rot. Bonds6

About 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide

4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 155069763) has the molecular formula C29H34Cl2F3N3O3 and a molecular weight of 600.51 g/mol. Its IUPAC name is 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID155069763
Molecular FormulaC29H34Cl2F3N3O3
Molecular Weight600.51 g/mol
Exact Mass599.19
IUPAC Name4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C29H34Cl2F3N3O3/c1-35(2)26(38)21-3-5-25(6-4-21)36-11-7-19(8-12-36)15-20-9-13-37(14-10-20)27(39)28(40,29(32,33)34)22-16-23(30)18-24(31)17-22/h3-6,16-20,40H,7-15H2,1-2H3
InChIKeyBVKXSEHPKJMPBW-UHFFFAOYSA-N
XLogP5.99
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[1-[2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069719
2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069744
4-[4-[[1-[2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069765
(2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 145323064
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
CID 129197311
4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide
CID 137355512
2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355545
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide
CID 129197219
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide
CID 137355166

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 155069763) is 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is BVKXSEHPKJMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2F3N3O3/c1-35(2)26(38)21-3-5-25(6-4-21)36-11-7-19(8-12-36)15-20-9-13-37(14-10-20)27(39)28(40,29(32,33)34)22-16-23(30)18-24(31)17-22/h3-6,16-20,40H,7-15H2,1-2H3.
What are the key properties of 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 600.51 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155069763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).