[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate

C36H49FN4O2 — CID 18686183

About [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate

[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate (PubChem CID 18686183) has the molecular formula C36H49FN4O2 and a molecular weight of 588.81 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate.

Molecular Properties

• Compound Name: [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
• PubChem CID: 18686183
• Molecular Formula: C36H49FN4O2
• Molecular Weight: 588.81 g/mol
• Exact Mass: 588.38
• IUPAC Name: [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
• SMILES: CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](OC(=O)CN(C)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C36H49FN4O2/c1-6-41-34(22-31(38-41)19-26-11-8-7-9-12-26)27-15-17-40(18-16-27)24-29-21-32(43-35(42)25-39(5)36(2,3)4)23-33(29)28-13-10-14-30(37)20-28/h7-14,20,22,27,29,32-33H,6,15-19,21,23-25H2,1-5H3/t29-,32+,33-/m1/s1
• InChIKey: KFSZXXYOKOKJLC-KINHPLIHSA-N
• XLogP: 6.65
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.81
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate?

The IUPAC name of [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate (CID 18686183) is [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate.

What is the SMILES notation for [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate?

The canonical SMILES for [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](OC(=O)CN(C)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.

What is the InChIKey of [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate?

The InChIKey is KFSZXXYOKOKJLC-KINHPLIHSA-N. The full InChI is InChI=1S/C36H49FN4O2/c1-6-41-34(22-31(38-41)19-26-11-8-7-9-12-26)27-15-17-40(18-16-27)24-29-21-32(43-35(42)25-39(5)36(2,3)4)23-33(29)28-13-10-14-30(37)20-28/h7-14,20,22,27,29,32-33H,6,15-19,21,23-25H2,1-5H3/t29-,32+,33-/m1/s1.

What are the key properties of [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate?

[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate has a molecular weight of 588.81 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate is sourced from PubChem (CID 18686183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).