4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

C28H27ClFN3O5 — CID 23647830

About 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647830) has the molecular formula C28H27ClFN3O5 and a molecular weight of 539.99 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 23647830
• Molecular Formula: C28H27ClFN3O5
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.16
• IUPAC Name: 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C28H27ClFN3O5/c1-17-12-18(6-11-24(17)31-28(37)32-25-5-3-2-4-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
• InChIKey: GMINLGKKNUFSSX-SFTDATJTSA-N
• XLogP: 5.55
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (CID 23647830) is 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.

What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is GMINLGKKNUFSSX-SFTDATJTSA-N. The full InChI is InChI=1S/C28H27ClFN3O5/c1-17-12-18(6-11-24(17)31-28(37)32-25-5-3-2-4-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1.

What are the key properties of 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?

4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 539.99 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).