N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide

C36H42ClF3N2O2 — CID 123859633

IUPACN-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide
SMILESCC1CCC(Oc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2Cl)CCCC1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H42ClF3N2O2/c1-25-13-15-32(12-6-10-28(25)21-27-9-5-11-30(22-27)36(38,39)40)44-34-16-14-29(23-33(34)37)35(43)41-31-17-19-42(20-18-31)24-26-7-3-2-4-8-26/h2-5,7-9,11,14,16,22-23,25,28,31-32H,6,10,12-13,15,17-21,24H2,1H3,(H,41,43)
InChIKeyXCKNNXCYVGJPHF-UHFFFAOYSA-N
MW627.19 g/mol
LogP8.96
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide

N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide (PubChem CID 123859633) has the molecular formula C36H42ClF3N2O2 and a molecular weight of 627.19 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide
PubChem CID123859633
Molecular FormulaC36H42ClF3N2O2
Molecular Weight627.19 g/mol
Exact Mass626.29
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide
SMILESCC1CCC(Oc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2Cl)CCCC1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H42ClF3N2O2/c1-25-13-15-32(12-6-10-28(25)21-27-9-5-11-30(22-27)36(38,39)40)44-34-16-14-29(23-33(34)37)35(43)41-31-17-19-42(20-18-31)24-26-7-3-2-4-8-26/h2-5,7-9,11,14,16,22-23,25,28,31-32H,6,10,12-13,15,17-21,24H2,1H3,(H,41,43)
InChIKeyXCKNNXCYVGJPHF-UHFFFAOYSA-N
XLogP8.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.19
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide (CID 123859633) is N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide is CC1CCC(Oc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2Cl)CCCC1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide?
The InChIKey is XCKNNXCYVGJPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClF3N2O2/c1-25-13-15-32(12-6-10-28(25)21-27-9-5-11-30(22-27)36(38,39)40)44-34-16-14-29(23-33(34)37)35(43)41-31-17-19-42(20-18-31)24-26-7-3-2-4-8-26/h2-5,7-9,11,14,16,22-23,25,28,31-32H,6,10,12-13,15,17-21,24H2,1H3,(H,41,43).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide?
N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide has a molecular weight of 627.19 g/mol, XLogP of 8.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-chloro-4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]cyclooctyl]oxybenzamide is sourced from PubChem (CID 123859633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).