2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

C29H35ClF3N3O3 — CID 137355178

IUPAC2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
SMILESCCc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(N)=O)c(Cl)c4)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H35ClF3N3O3/c1-2-19-4-3-5-22(17-19)28(39,29(31,32)33)27(38)36-14-10-21(11-15-36)16-20-8-12-35(13-9-20)23-6-7-24(26(34)37)25(30)18-23/h3-7,17-18,20-21,39H,2,8-16H2,1H3,(H2,34,37)
InChIKeyVOAUYJZBSLHUKO-UHFFFAOYSA-N
MW566.06 g/mol
LogP5.30
Rot. Bonds7

About 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 137355178) has the molecular formula C29H35ClF3N3O3 and a molecular weight of 566.06 g/mol. Its IUPAC name is 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
PubChem CID137355178
Molecular FormulaC29H35ClF3N3O3
Molecular Weight566.06 g/mol
Exact Mass565.23
IUPAC Name2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
SMILESCCc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(N)=O)c(Cl)c4)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H35ClF3N3O3/c1-2-19-4-3-5-22(17-19)28(39,29(31,32)33)27(38)36-14-10-21(11-15-36)16-20-8-12-35(13-9-20)23-6-7-24(26(34)37)25(30)18-23/h3-7,17-18,20-21,39H,2,8-16H2,1H3,(H2,34,37)
InChIKeyVOAUYJZBSLHUKO-UHFFFAOYSA-N
XLogP5.30
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.06
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-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-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
(2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 159544854
[(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite
CID 155263162
(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-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?
The IUPAC name of 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 137355178) is 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is CCc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(N)=O)c(Cl)c4)CC3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?
The InChIKey is VOAUYJZBSLHUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N3O3/c1-2-19-4-3-5-22(17-19)28(39,29(31,32)33)27(38)36-14-10-21(11-15-36)16-20-8-12-35(13-9-20)23-6-7-24(26(34)37)25(30)18-23/h3-7,17-18,20-21,39H,2,8-16H2,1H3,(H2,34,37).
What are the key properties of 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?
2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 566.06 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 137355178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).