4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C35H41ClFN3O6S — CID 24748488

About 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 24748488) has the molecular formula C35H41ClFN3O6S and a molecular weight of 686.25 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 24748488
• Molecular Formula: C35H41ClFN3O6S
• Molecular Weight: 686.25 g/mol
• Exact Mass: 685.24
• IUPAC Name: 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: COC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1
• InChI: InChI=1S/C35H41ClFN3O6S/c1-45-25-10-12-39(13-11-25)23-16-24(19-46-26-8-6-21(7-9-26)35(43)44)40(18-23)33(41)15-22-14-29(36)31(17-30(22)37)38-34(42)28-20-47-32-5-3-2-4-27(28)32/h2-5,14,17,20-21,23-26H,6-13,15-16,18-19H2,1H3,(H,38,42)(H,43,44)/t21?,23-,24-,26?/m0/s1
• InChIKey: RZISPLXMTOEQGO-WDUFIJOESA-N
• XLogP: 6.23
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.25
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 24748488) is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is COC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.

What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is RZISPLXMTOEQGO-WDUFIJOESA-N. The full InChI is InChI=1S/C35H41ClFN3O6S/c1-45-25-10-12-39(13-11-25)23-16-24(19-46-26-8-6-21(7-9-26)35(43)44)40(18-23)33(41)15-22-14-29(36)31(17-30(22)37)38-34(42)28-20-47-32-5-3-2-4-27(28)32/h2-5,14,17,20-21,23-26H,6-13,15-16,18-19H2,1H3,(H,38,42)(H,43,44)/t21?,23-,24-,26?/m0/s1.

What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 686.25 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).