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

C22H23F2IN2O4 — CID 22244059

IUPAC3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCCCC2CCO)c(F)c1F
InChIInChI=1S/C22H23F2IN2O4/c1-12-10-13(25)5-6-17(12)26-20-16(22(30)31)11-15(18(23)19(20)24)21(29)27-8-3-2-4-14(27)7-9-28/h5-6,10-11,14,26,28H,2-4,7-9H2,1H3,(H,30,31)
InChIKeyBBYWQGMWZSGAOZ-UHFFFAOYSA-N
MW544.34 g/mol
LogP4.70
Rot. Bonds6

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

3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22244059) has the molecular formula C22H23F2IN2O4 and a molecular weight of 544.34 g/mol. Its IUPAC name is 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
PubChem CID22244059
Molecular FormulaC22H23F2IN2O4
Molecular Weight544.34 g/mol
Exact Mass544.07
IUPAC Name3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCCCC2CCO)c(F)c1F
InChIInChI=1S/C22H23F2IN2O4/c1-12-10-13(25)5-6-17(12)26-20-16(22(30)31)11-15(18(23)19(20)24)21(29)27-8-3-2-4-14(27)7-9-28/h5-6,10-11,14,26,28H,2-4,7-9H2,1H3,(H,30,31)
InChIKeyBBYWQGMWZSGAOZ-UHFFFAOYSA-N
XLogP4.70
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.34
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 87903696
3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243987
3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243974
3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243958
3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid
CID 22243986
7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one
CID 22243978
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243988
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
CID 25027256
(2-hydroxy-3,5-diiodophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 63402925
(5-amino-2,4-dimethylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 102704877
(2,5-dihydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107722292

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid (CID 22244059) is 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCCCC2CCO)c(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is BBYWQGMWZSGAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2IN2O4/c1-12-10-13(25)5-6-17(12)26-20-16(22(30)31)11-15(18(23)19(20)24)21(29)27-8-3-2-4-14(27)7-9-28/h5-6,10-11,14,26,28H,2-4,7-9H2,1H3,(H,30,31).
What are the key properties of 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid?
3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 544.34 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22244059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).