tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone

C92H110Cl4N4O5 — CID 161196249

IUPACtris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESClc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.Clc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.Clc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.O=C(N1CCCC(COc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H26ClNO2.3C23H28ClNO/c24-20-11-9-19(10-12-20)23(13-5-14-23)22(26)25-15-4-6-18(16-25)17-27-21-7-2-1-3-8-21;3*24-21-11-9-20(10-12-21)23(13-5-14-23)18-25-15-4-6-19(16-25)17-26-22-7-2-1-3-8-22/h1-3,7-12,18H,4-6,13-17H2;3*1-3,7-12,19H,4-6,13-18H2
InChIKeyUUJMEUOURNWBMG-UHFFFAOYSA-N
MW1493.73 g/mol
LogP21.74
Rot. Bonds23

About tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone

tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone (PubChem CID 161196249) has the molecular formula C92H110Cl4N4O5 and a molecular weight of 1493.73 g/mol. Its IUPAC name is tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Nametris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
PubChem CID161196249
Molecular FormulaC92H110Cl4N4O5
Molecular Weight1493.73 g/mol
Exact Mass1490.72
IUPAC Nametris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESClc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.Clc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.Clc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.O=C(N1CCCC(COc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H26ClNO2.3C23H28ClNO/c24-20-11-9-19(10-12-20)23(13-5-14-23)22(26)25-15-4-6-18(16-25)17-27-21-7-2-1-3-8-21;3*24-21-11-9-20(10-12-21)23(13-5-14-23)18-25-15-4-6-19(16-25)17-26-22-7-2-1-3-8-22/h1-3,7-12,18H,4-6,13-17H2;3*1-3,7-12,19H,4-6,13-18H2
InChIKeyUUJMEUOURNWBMG-UHFFFAOYSA-N
XLogP21.74
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.73
LogP ≤ 521.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
CID 58998520
(3S)-3-(phenoxymethyl)-1-[(1-phenylcyclobutyl)methyl]piperidine
CID 129386848
(3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane
CID 158360170
[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
CID 11477295
N-cyclopropyl-4-[[(3S)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methoxy]benzamide
CID 95097877
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
CID 58737554
[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
CID 143089641
1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737442
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
[(3R)-1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51505536
3-[(3S)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-3-yl]-N-cyclopropylpropanamide
CID 25448695

Frequently Asked Questions

What is the IUPAC name of tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone (CID 161196249) is tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone is Clc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.Clc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.Clc1ccc(C2(CN3CCCC(COc4ccccc4)C3)CCC2)cc1.O=C(N1CCCC(COc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The InChIKey is UUJMEUOURNWBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO2.3C23H28ClNO/c24-20-11-9-19(10-12-20)23(13-5-14-23)22(26)25-15-4-6-18(16-25)17-27-21-7-2-1-3-8-21;3*24-21-11-9-20(10-12-21)23(13-5-14-23)18-25-15-4-6-19(16-25)17-26-22-7-2-1-3-8-22/h1-3,7-12,18H,4-6,13-17H2;3*1-3,7-12,19H,4-6,13-18H2.
What are the key properties of tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone has a molecular weight of 1493.73 g/mol, XLogP of 21.74, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 161196249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).