[1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate

C35H53FN2O4S — CID 4961443

IUPAC[1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CCC(c2ccc(F)cc2)C(C(=O)OC2CC3CCC2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)C1
InChIInChI=1S/C35H53FN2O4S/c1-34(2)26-18-20-35(34,24-43(40,41)38(28-10-6-4-7-11-28)29-12-8-5-9-13-29)32(22-26)42-33(39)31-23-37(3)21-19-30(31)25-14-16-27(36)17-15-25/h14-17,26,28-32H,4-13,18-24H2,1-3H3
InChIKeyOHYZHHLUMJFGOA-UHFFFAOYSA-N
MW616.88 g/mol
LogP6.90
Rot. Bonds8

About [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate

[1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 4961443) has the molecular formula C35H53FN2O4S and a molecular weight of 616.88 g/mol. Its IUPAC name is [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID4961443
Molecular FormulaC35H53FN2O4S
Molecular Weight616.88 g/mol
Exact Mass616.37
IUPAC Name[1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CCC(c2ccc(F)cc2)C(C(=O)OC2CC3CCC2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)C1
InChIInChI=1S/C35H53FN2O4S/c1-34(2)26-18-20-35(34,24-43(40,41)38(28-10-6-4-7-11-28)29-12-8-5-9-13-29)32(22-26)42-33(39)31-23-37(3)21-19-30(31)25-14-16-27(36)17-15-25/h14-17,26,28-32H,4-13,18-24H2,1-3H3
InChIKeyOHYZHHLUMJFGOA-UHFFFAOYSA-N
XLogP6.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250511
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250512
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250518
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250519
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-2-cyano-3-methylbutanoate
CID 9985969
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-phenylacetate
CID 10053030
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate
CID 10076795
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-phenylpentanoate
CID 10257689
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-benzylbutanoate
CID 10348341
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylpentanoate
CID 10348342
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate
CID 10371049

Frequently Asked Questions

What is the IUPAC name of [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate (CID 4961443) is [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate is CN1CCC(c2ccc(F)cc2)C(C(=O)OC2CC3CCC2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)C1.
What is the InChIKey of [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is OHYZHHLUMJFGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53FN2O4S/c1-34(2)26-18-20-35(34,24-43(40,41)38(28-10-6-4-7-11-28)29-12-8-5-9-13-29)32(22-26)42-33(39)31-23-37(3)21-19-30(31)25-14-16-27(36)17-15-25/h14-17,26,28-32H,4-13,18-24H2,1-3H3.
What are the key properties of [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
[1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 616.88 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 4961443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).