2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

C28H31F2N5O3 — CID 58617628

About 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 58617628) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
• PubChem CID: 58617628
• Molecular Formula: C28H31F2N5O3
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
• SMILES: N/C(=N\C(=O)c1cc(F)cc(F)c1)N1CCC(C(C(=O)O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
• InChI: InChI=1S/C28H31F2N5O3/c29-20-13-19(14-21(30)15-20)26(36)33-28(31)35-11-7-18(8-12-35)25(27(37)38)34-9-5-17(6-10-34)23-16-32-24-4-2-1-3-22(23)24/h1-4,13-18,25,32H,5-12H2,(H,37,38)(H2,31,33,36)
• InChIKey: OIMHZNPSNIPVBW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 115.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The IUPAC name of 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 58617628) is 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is N/C(=N\C(=O)c1cc(F)cc(F)c1)N1CCC(C(C(=O)O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.

What is the InChIKey of 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The InChIKey is OIMHZNPSNIPVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c29-20-13-19(14-21(30)15-20)26(36)33-28(31)35-11-7-18(8-12-35)25(27(37)38)34-9-5-17(6-10-34)23-16-32-24-4-2-1-3-22(23)24/h1-4,13-18,25,32H,5-12H2,(H,37,38)(H2,31,33,36).

What are the key properties of 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 523.58 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[N'-(3,5-difluorobenzoyl)carbamimidoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 58617628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).