4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid

C37H48FN3O2 — CID 142033394

About 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid

4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid (PubChem CID 142033394) has the molecular formula C37H48FN3O2 and a molecular weight of 585.81 g/mol. Its IUPAC name is 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid
• PubChem CID: 142033394
• Molecular Formula: C37H48FN3O2
• Molecular Weight: 585.81 g/mol
• Exact Mass: 585.37
• IUPAC Name: 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid
• SMILES: CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(C3CCCC(C(=O)O)CC3)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C37H48FN3O2/c1-2-41-36(24-34(39-41)20-26-8-4-3-5-9-26)28-16-18-40(19-17-28)25-32-21-31(23-35(32)30-12-7-13-33(38)22-30)27-10-6-11-29(15-14-27)37(42)43/h3-5,7-9,12-13,22,24,27-29,31-32,35H,2,6,10-11,14-21,23,25H2,1H3,(H,42,43)/t27?,29?,31?,32-,35-/m1/s1
• InChIKey: BLPIEWHFLYJYSS-IBTXFNJMSA-N
• XLogP: 7.90
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.81
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid?

The IUPAC name of 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid (CID 142033394) is 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid.

What is the SMILES notation for 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid?

The canonical SMILES for 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(C3CCCC(C(=O)O)CC3)C[C@@H]2c2cccc(F)c2)CC1.

What is the InChIKey of 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid?

The InChIKey is BLPIEWHFLYJYSS-IBTXFNJMSA-N. The full InChI is InChI=1S/C37H48FN3O2/c1-2-41-36(24-34(39-41)20-26-8-4-3-5-9-26)28-16-18-40(19-17-28)25-32-21-31(23-35(32)30-12-7-13-33(38)22-30)27-10-6-11-29(15-14-27)37(42)43/h3-5,7-9,12-13,22,24,27-29,31-32,35H,2,6,10-11,14-21,23,25H2,1H3,(H,42,43)/t27?,29?,31?,32-,35-/m1/s1.

What are the key properties of 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid?

4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid has a molecular weight of 585.81 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 142033394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).