[(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate

C28H36FN3O3 — CID 175146439

IUPAC[(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
SMILESCC(=O)NCC(c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1OC(N)=O
InChIInChI=1S/C28H36FN3O3/c1-20(33)31-19-28(23-9-5-10-24(29)17-23,25-11-6-12-26(25)35-27(30)34)22-13-15-32(16-14-22)18-21-7-3-2-4-8-21/h2-5,7-10,17,22,25-26H,6,11-16,18-19H2,1H3,(H2,30,34)(H,31,33)/t25-,26-,28?/m0/s1
InChIKeyQTEWYMIGSBCEIK-QIELNMHASA-N
MW481.61 g/mol
LogP4.38
Rot. Bonds8

About [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate

[(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate (PubChem CID 175146439) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
PubChem CID175146439
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name[(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
SMILESCC(=O)NCC(c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1OC(N)=O
InChIInChI=1S/C28H36FN3O3/c1-20(33)31-19-28(23-9-5-10-24(29)17-23,25-11-6-12-26(25)35-27(30)34)22-13-15-32(16-14-22)18-21-7-3-2-4-8-21/h2-5,7-10,17,22,25-26H,6,11-16,18-19H2,1H3,(H2,30,34)(H,31,33)/t25-,26-,28?/m0/s1
InChIKeyQTEWYMIGSBCEIK-QIELNMHASA-N
XLogP4.38
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?
The IUPAC name of [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate (CID 175146439) is [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate.
What is the SMILES notation for [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?
The canonical SMILES for [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate is CC(=O)NCC(c1cccc(F)c1)(C1CCN(Cc2ccccc2)CC1)[C@H]1CCC[C@@H]1OC(N)=O.
What is the InChIKey of [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?
The InChIKey is QTEWYMIGSBCEIK-QIELNMHASA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-20(33)31-19-28(23-9-5-10-24(29)17-23,25-11-6-12-26(25)35-27(30)34)22-13-15-32(16-14-22)18-21-7-3-2-4-8-21/h2-5,7-10,17,22,25-26H,6,11-16,18-19H2,1H3,(H2,30,34)(H,31,33)/t25-,26-,28?/m0/s1.
What are the key properties of [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate?
[(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate has a molecular weight of 481.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2-acetamido-1-(1-benzylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate is sourced from PubChem (CID 175146439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).