4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid

C₃₈H₃₁Cl₃F₄N₂O₅S — CID 162751917

About 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid

4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid (PubChem CID 162751917) has the molecular formula C₃₈H₃₁Cl₃F₄N₂O₅S and a molecular weight of 810.09 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid
• PubChem CID: 162751917
• Molecular Formula: C₃₈H₃₁Cl₃F₄N₂O₅S
• Molecular Weight: 810.09 g/mol
• Exact Mass: 808.10
• IUPAC Name: 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2ccc(F)cc2Cl)S(=O)c2c(F)c(Cl)c(F)c(Cl)c2F)c(OC2CC2)c1
• InChI: InChI=1S/C38H31Cl3F4N2O5S/c39-28-15-26(42)7-5-23(28)17-46(53(51)37-35(44)32(40)34(43)33(41)36(37)45)18-31(48)47(29-10-6-22(38(49)50)14-30(29)52-27-8-9-27)16-19-11-24(20-1-2-20)13-25(12-19)21-3-4-21/h5-7,10-15,20-21,27H,1-4,8-9,16-18H2,(H,49,50)
• InChIKey: DTNOAINJOLRIJO-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.09
LogP ≤ 5	9.96
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-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid?

The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid (CID 162751917) is 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid.

What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid?

The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid is O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2ccc(F)cc2Cl)S(=O)c2c(F)c(Cl)c(F)c(Cl)c2F)c(OC2CC2)c1.

What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid?

The InChIKey is DTNOAINJOLRIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl3F4N2O5S/c39-28-15-26(42)7-5-23(28)17-46(53(51)37-35(44)32(40)34(43)33(41)36(37)45)18-31(48)47(29-10-6-22(38(49)50)14-30(29)52-27-8-9-27)16-19-11-24(20-1-2-20)13-25(12-19)21-3-4-21/h5-7,10-15,20-21,27H,1-4,8-9,16-18H2,(H,49,50).

What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid?

4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid has a molecular weight of 810.09 g/mol, XLogP of 9.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfinylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid is sourced from PubChem (CID 162751917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162751917 — identifiers, structure, computed properties (public domain)

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