2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid

C19H19F3IN3O2 — CID 18360068

IUPAC2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(F)c(N2CCN(C)CC2)c(F)c(F)c1C(=O)O
InChIInChI=1S/C19H19F3IN3O2/c1-10-9-11(23)3-4-12(10)24-17-13(19(27)28)14(20)15(21)18(16(17)22)26-7-5-25(2)6-8-26/h3-4,9,24H,5-8H2,1-2H3,(H,27,28)
InChIKeyFFZLCQZGTRSKKN-UHFFFAOYSA-N
MW505.28 g/mol
LogP4.21
Rot. Bonds4

About 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid

2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 18360068) has the molecular formula C19H19F3IN3O2 and a molecular weight of 505.28 g/mol. Its IUPAC name is 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID18360068
Molecular FormulaC19H19F3IN3O2
Molecular Weight505.28 g/mol
Exact Mass505.05
IUPAC Name2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(F)c(N2CCN(C)CC2)c(F)c(F)c1C(=O)O
InChIInChI=1S/C19H19F3IN3O2/c1-10-9-11(23)3-4-12(10)24-17-13(19(27)28)14(20)15(21)18(16(17)22)26-7-5-25(2)6-8-26/h3-4,9,24H,5-8H2,1-2H3,(H,27,28)
InChIKeyFFZLCQZGTRSKKN-UHFFFAOYSA-N
XLogP4.21
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.28
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid (CID 18360068) is 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid is Cc1cc(I)ccc1Nc1c(F)c(N2CCN(C)CC2)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is FFZLCQZGTRSKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3IN3O2/c1-10-9-11(23)3-4-12(10)24-17-13(19(27)28)14(20)15(21)18(16(17)22)26-7-5-25(2)6-8-26/h3-4,9,24H,5-8H2,1-2H3,(H,27,28).
What are the key properties of 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid?
2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 505.28 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 18360068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).