[2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate

C28H45FN2O2 — CID 166724498

IUPAC[2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
SMILESCCC(C)CC(CC)CN1CCC(C(c2cccc(F)c2)C2CCCC2OC(=O)NC)CC1
InChIInChI=1S/C28H45FN2O2/c1-5-20(3)17-21(6-2)19-31-15-13-22(14-16-31)27(23-9-7-10-24(29)18-23)25-11-8-12-26(25)33-28(32)30-4/h7,9-10,18,20-22,25-27H,5-6,8,11-17,19H2,1-4H3,(H,30,32)
InChIKeyACJWYNUUSYBCRU-UHFFFAOYSA-N
MW460.68 g/mol
LogP6.61
Rot. Bonds10

About [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate

[2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate (PubChem CID 166724498) has the molecular formula C28H45FN2O2 and a molecular weight of 460.68 g/mol. Its IUPAC name is [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
PubChem CID166724498
Molecular FormulaC28H45FN2O2
Molecular Weight460.68 g/mol
Exact Mass460.35
IUPAC Name[2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
SMILESCCC(C)CC(CC)CN1CCC(C(c2cccc(F)c2)C2CCCC2OC(=O)NC)CC1
InChIInChI=1S/C28H45FN2O2/c1-5-20(3)17-21(6-2)19-31-15-13-22(14-16-31)27(23-9-7-10-24(29)18-23)25-11-8-12-26(25)33-28(32)30-4/h7,9-10,18,20-22,25-27H,5-6,8,11-17,19H2,1-4H3,(H,30,32)
InChIKeyACJWYNUUSYBCRU-UHFFFAOYSA-N
XLogP6.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate?
The IUPAC name of [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate (CID 166724498) is [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate.
What is the SMILES notation for [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate?
The canonical SMILES for [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate is CCC(C)CC(CC)CN1CCC(C(c2cccc(F)c2)C2CCCC2OC(=O)NC)CC1.
What is the InChIKey of [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate?
The InChIKey is ACJWYNUUSYBCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45FN2O2/c1-5-20(3)17-21(6-2)19-31-15-13-22(14-16-31)27(23-9-7-10-24(29)18-23)25-11-8-12-26(25)33-28(32)30-4/h7,9-10,18,20-22,25-27H,5-6,8,11-17,19H2,1-4H3,(H,30,32).
What are the key properties of [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate?
[2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate has a molecular weight of 460.68 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 166724498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).