4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid

C36H28F8N2O5S — CID 168753086

About 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid

4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid (PubChem CID 168753086) has the molecular formula C36H28F8N2O5S and a molecular weight of 752.68 g/mol. Its IUPAC name is 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid
• PubChem CID: 168753086
• Molecular Formula: C36H28F8N2O5S
• Molecular Weight: 752.68 g/mol
• Exact Mass: 752.16
• IUPAC Name: 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1c(F)cc(F)cc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C36H28F8N2O5S/c1-17-8-21(36(48)49)6-7-28(17)46(14-18-9-22(19-2-3-19)11-23(10-18)20-4-5-20)29(47)16-45(15-25-26(38)12-24(37)13-27(25)39)52(50,51)35-33(43)31(41)30(40)32(42)34(35)44/h6-13,19-20H,2-5,14-16H2,1H3,(H,48,49)
• InChIKey: CIHCVYNOBJCHTA-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.68
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid?

The IUPAC name of 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid (CID 168753086) is 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid.

What is the SMILES notation for 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid?

The canonical SMILES for 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1c(F)cc(F)cc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid?

The InChIKey is CIHCVYNOBJCHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F8N2O5S/c1-17-8-21(36(48)49)6-7-28(17)46(14-18-9-22(19-2-3-19)11-23(10-18)20-4-5-20)29(47)16-45(15-25-26(38)12-24(37)13-27(25)39)52(50,51)35-33(43)31(41)30(40)32(42)34(35)44/h6-13,19-20H,2-5,14-16H2,1H3,(H,48,49).

What are the key properties of 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid?

4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid has a molecular weight of 752.68 g/mol, XLogP of 7.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 168753086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).