3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid

C30H28F6N2O5S — CID 135257849

About 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid

3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid (PubChem CID 135257849) has the molecular formula C30H28F6N2O5S and a molecular weight of 642.62 g/mol. Its IUPAC name is 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid
• PubChem CID: 135257849
• Molecular Formula: C30H28F6N2O5S
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.16
• IUPAC Name: 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid
• SMILES: CCCN(CC(=O)N(Cc1ccc(C2CCOCC2)cc1)c1ccc(C(=O)O)cc1F)S(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C30H28F6N2O5S/c1-2-11-37(44(42)29-27(35)25(33)24(32)26(34)28(29)36)16-23(39)38(22-8-7-20(30(40)41)14-21(22)31)15-17-3-5-18(6-4-17)19-9-12-43-13-10-19/h3-8,14,19H,2,9-13,15-16H2,1H3,(H,40,41)
• InChIKey: NIQGMPFOCVAKIX-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	6.08
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 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid?

The IUPAC name of 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid (CID 135257849) is 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid.

What is the SMILES notation for 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid?

The canonical SMILES for 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid is CCCN(CC(=O)N(Cc1ccc(C2CCOCC2)cc1)c1ccc(C(=O)O)cc1F)S(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid?

The InChIKey is NIQGMPFOCVAKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N2O5S/c1-2-11-37(44(42)29-27(35)25(33)24(32)26(34)28(29)36)16-23(39)38(22-8-7-20(30(40)41)14-21(22)31)15-17-3-5-18(6-4-17)19-9-12-43-13-10-19/h3-8,14,19H,2,9-13,15-16H2,1H3,(H,40,41).

What are the key properties of 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid?

3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid has a molecular weight of 642.62 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 135257849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).