potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane

C32H44ClKN2O5 — CID 142325142

IUPACpotassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane
SMILESCC.COc1cccc(C(C[O-])C(=O)N2CCC(C3CCC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)c1.[K+]
InChIInChI=1S/C30H38ClN2O5.C2H6.K/c1-32(2)29(35)26-12-11-25(18-28(26)31)38-23-9-7-20(8-10-23)21-13-15-33(16-14-21)30(36)27(19-34)22-5-4-6-24(17-22)37-3;1-2;/h4-6,11-12,17-18,20-21,23,27H,7-10,13-16,19H2,1-3H3;1-2H3;/q-1;;+1
InChIKeyDRFJFWHFNTUVGG-UHFFFAOYSA-N
MW611.26 g/mol
LogP2.40
Rot. Bonds8

About potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane

potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane (PubChem CID 142325142) has the molecular formula C32H44ClKN2O5 and a molecular weight of 611.26 g/mol. Its IUPAC name is potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane.

Molecular Properties

Compound Namepotassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane
PubChem CID142325142
Molecular FormulaC32H44ClKN2O5
Molecular Weight611.26 g/mol
Exact Mass610.26
IUPAC Namepotassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane
SMILESCC.COc1cccc(C(C[O-])C(=O)N2CCC(C3CCC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)c1.[K+]
InChIInChI=1S/C30H38ClN2O5.C2H6.K/c1-32(2)29(35)26-12-11-25(18-28(26)31)38-23-9-7-20(8-10-23)21-13-15-33(16-14-21)30(36)27(19-34)22-5-4-6-24(17-22)37-3;1-2;/h4-6,11-12,17-18,20-21,23,27H,7-10,13-16,19H2,1-3H3;1-2H3;/q-1;;+1
InChIKeyDRFJFWHFNTUVGG-UHFFFAOYSA-N
XLogP2.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 142320953
2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
CID 155040057
2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
CID 134434085
4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide
CID 158833779
2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
CID 129196802
2-chloro-N,N-dimethyl-4-[4-[1-[2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309780
2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
CID 134427413
2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide
CID 134442388
2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide
CID 134427382
2-chloro-4-[4,4-difluoro-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 134427272
2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide
CID 134427271
2-chloro-4-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129196773

Frequently Asked Questions

What is the IUPAC name of potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane?
The IUPAC name of potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane (CID 142325142) is potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane.
What is the SMILES notation for potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane?
The canonical SMILES for potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane is CC.COc1cccc(C(C[O-])C(=O)N2CCC(C3CCC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)c1.[K+].
What is the InChIKey of potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane?
The InChIKey is DRFJFWHFNTUVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN2O5.C2H6.K/c1-32(2)29(35)26-12-11-25(18-28(26)31)38-23-9-7-20(8-10-23)21-13-15-33(16-14-21)30(36)27(19-34)22-5-4-6-24(17-22)37-3;1-2;/h4-6,11-12,17-18,20-21,23,27H,7-10,13-16,19H2,1-3H3;1-2H3;/q-1;;+1.
What are the key properties of potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane?
potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane has a molecular weight of 611.26 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-[4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclohexyl]piperidin-1-yl]-2-(3-methoxyphenyl)-3-oxopropan-1-olate;ethane is sourced from PubChem (CID 142325142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).