methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate

C27H32FN3O2 — CID 134961811

IUPACmethyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32FN3O2/c1-33-26(32)30-25-12-6-11-24(25)27(19-29,22-9-5-10-23(28)17-22)21-13-15-31(16-14-21)18-20-7-3-2-4-8-20/h2-5,7-10,17,21,24-25H,6,11-16,18H2,1H3,(H,30,32)/t24-,25-,27-/m0/s1
InChIKeyJLMKKRYKBQSZBE-KLJDGLGGSA-N
MW449.57 g/mol
LogP5.02
Rot. Bonds6

About methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 134961811) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
PubChem CID134961811
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32FN3O2/c1-33-26(32)30-25-12-6-11-24(25)27(19-29,22-9-5-10-23(28)17-22)21-13-15-31(16-14-21)18-20-7-3-2-4-8-20/h2-5,7-10,17,21,24-25H,6,11-16,18H2,1H3,(H,30,32)/t24-,25-,27-/m0/s1
InChIKeyJLMKKRYKBQSZBE-KLJDGLGGSA-N
XLogP5.02
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate (CID 134961811) is methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The InChIKey is JLMKKRYKBQSZBE-KLJDGLGGSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-33-26(32)30-25-12-6-11-24(25)27(19-29,22-9-5-10-23(28)17-22)21-13-15-31(16-14-21)18-20-7-3-2-4-8-20/h2-5,7-10,17,21,24-25H,6,11-16,18H2,1H3,(H,30,32)/t24-,25-,27-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 449.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 134961811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).