5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

C27H26F2IN3O5 — CID 22243934

IUPAC5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCOc1ccc(N2CCN(C(=O)c3cc(C(=O)O)c(Nc4ccc(I)cc4C)c(F)c3F)CC2)c(OC)c1
InChIInChI=1S/C27H26F2IN3O5/c1-15-12-16(30)4-6-20(15)31-25-19(27(35)36)14-18(23(28)24(25)29)26(34)33-10-8-32(9-11-33)21-7-5-17(37-2)13-22(21)38-3/h4-7,12-14,31H,8-11H2,1-3H3,(H,35,36)
InChIKeyQTHKZPSDNYPCSS-UHFFFAOYSA-N
MW637.42 g/mol
LogP5.30
Rot. Bonds7

About 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22243934) has the molecular formula C27H26F2IN3O5 and a molecular weight of 637.42 g/mol. Its IUPAC name is 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
PubChem CID22243934
Molecular FormulaC27H26F2IN3O5
Molecular Weight637.42 g/mol
Exact Mass637.09
IUPAC Name5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCOc1ccc(N2CCN(C(=O)c3cc(C(=O)O)c(Nc4ccc(I)cc4C)c(F)c3F)CC2)c(OC)c1
InChIInChI=1S/C27H26F2IN3O5/c1-15-12-16(30)4-6-20(15)31-25-19(27(35)36)14-18(23(28)24(25)29)26(34)33-10-8-32(9-11-33)21-7-5-17(37-2)13-22(21)38-3/h4-7,12-14,31H,8-11H2,1-3H3,(H,35,36)
InChIKeyQTHKZPSDNYPCSS-UHFFFAOYSA-N
XLogP5.30
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid
CID 22243986
3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 22243994
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243974
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243988
[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113077894
3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243958
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 87903739
(2,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3148007
4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
CID 71210840
N-(4-butyl-2-methylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3696602
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (CID 22243934) is 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is COc1ccc(N2CCN(C(=O)c3cc(C(=O)O)c(Nc4ccc(I)cc4C)c(F)c3F)CC2)c(OC)c1.
What is the InChIKey of 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is QTHKZPSDNYPCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2IN3O5/c1-15-12-16(30)4-6-20(15)31-25-19(27(35)36)14-18(23(28)24(25)29)26(34)33-10-8-32(9-11-33)21-7-5-17(37-2)13-22(21)38-3/h4-7,12-14,31H,8-11H2,1-3H3,(H,35,36).
What are the key properties of 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 637.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22243934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).