3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid

C38H31F8N3O5S — CID 156851674

About 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid

3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid (PubChem CID 156851674) has the molecular formula C38H31F8N3O5S and a molecular weight of 793.73 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid
• PubChem CID: 156851674
• Molecular Formula: C38H31F8N3O5S
• Molecular Weight: 793.73 g/mol
• Exact Mass: 793.19
• IUPAC Name: 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2cnccc2C(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C2CC2)c1
• InChI: InChI=1S/C38H31F8N3O5S/c39-31-32(40)34(42)36(35(43)33(31)41)55(53,54)48(17-26-15-47-10-9-28(26)38(44,45)46)18-30(50)49(29-8-7-23(37(51)52)14-27(29)22-5-6-22)16-19-11-24(20-1-2-20)13-25(12-19)21-3-4-21/h7-15,20-22H,1-6,16-18H2,(H,51,52)
• InChIKey: QOKHPLFAOSVDNR-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.73
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid?

The IUPAC name of 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid (CID 156851674) is 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid.

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

The canonical SMILES for 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2cnccc2C(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C2CC2)c1.

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

The InChIKey is QOKHPLFAOSVDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F8N3O5S/c39-31-32(40)34(42)36(35(43)33(31)41)55(53,54)48(17-26-15-47-10-9-28(26)38(44,45)46)18-30(50)49(29-8-7-23(37(51)52)14-27(29)22-5-6-22)16-19-11-24(20-1-2-20)13-25(12-19)21-3-4-21/h7-15,20-22H,1-6,16-18H2,(H,51,52).

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

3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid has a molecular weight of 793.73 g/mol, XLogP of 8.55, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 156851674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).