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

C28H45FN2O2 — CID 166724503

IUPAC[(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
SMILESCCC(C)CC(CC)CN1CCC(C(c2cccc(F)c2)C2CCC[C@@H]2OC(=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)/t20?,21?,25?,26-,27?/m0/s1
InChIKeyACJWYNUUSYBCRU-RFVYAJRNSA-N
MW460.68 g/mol
LogP6.61
Rot. Bonds10

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

[(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate (PubChem CID 166724503) has the molecular formula C28H45FN2O2 and a molecular weight of 460.68 g/mol. Its IUPAC name is [(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
PubChem CID166724503
Molecular FormulaC28H45FN2O2
Molecular Weight460.68 g/mol
Exact Mass460.35
IUPAC Name[(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate
SMILESCCC(C)CC(CC)CN1CCC(C(c2cccc(F)c2)C2CCC[C@@H]2OC(=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)/t20?,21?,25?,26-,27?/m0/s1
InChIKeyACJWYNUUSYBCRU-RFVYAJRNSA-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

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

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Related Compounds

(3S)-tert-butyl 3-(1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl)piperidine-1-carboxylate
CID 59201442
(3S)-tert-butyl 3-(4-amino-1-(3-fluorophenyl)butyl)piperidine-1-carboxylate
CID 59201457
Tert-butyl 3-[4-amino-1-(3-fluorophenyl)butyl]piperidine-1-carboxylate
CID 68712081
Tert-butyl 3-[1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 68714193
[1-[4,4-bis(4-fluorophenyl)but-3-enyl]-2-ethylpiperidin-4-yl] N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate
CID 88453132
Cyclopentylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453402
Cyclohexylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453526
cyclohexylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422442
cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422570
tert-butyl (3S)-3-[(1S)-1-(3-fluorophenyl)-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 141177758
[4-(4-Fluoro-3-piperidin-4-ylphenyl)-2-methylbutan-2-yl] carbamate
CID 142684654
Tert-butyl 4-[4-fluoro-2-(3-methoxypropyl)phenyl]piperidine-1-carboxylate
CID 143553498

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate?
The IUPAC name of [(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate (CID 166724503) is [(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate.
What is the SMILES notation for [(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate?
The canonical SMILES for [(1S)-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)C2CCC[C@@H]2OC(=O)NC)CC1.
What is the InChIKey of [(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate?
The InChIKey is ACJWYNUUSYBCRU-RFVYAJRNSA-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)/t20?,21?,25?,26-,27?/m0/s1.
What are the key properties of [(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate?
[(1S)-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 [(1S)-2-[[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 166724503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).