5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

C24H28F2IN3O3 — CID 22243942

IUPAC5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NCCCNC2CCCCC2)c(F)c1F
InChIInChI=1S/C24H28F2IN3O3/c1-14-12-15(27)8-9-19(14)30-22-18(24(32)33)13-17(20(25)21(22)26)23(31)29-11-5-10-28-16-6-3-2-4-7-16/h8-9,12-13,16,28,30H,2-7,10-11H2,1H3,(H,29,31)(H,32,33)
InChIKeyQJZBHSYUMZIBJW-UHFFFAOYSA-N
MW571.41 g/mol
LogP5.36
Rot. Bonds9

About 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22243942) has the molecular formula C24H28F2IN3O3 and a molecular weight of 571.41 g/mol. Its IUPAC name is 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
PubChem CID22243942
Molecular FormulaC24H28F2IN3O3
Molecular Weight571.41 g/mol
Exact Mass571.11
IUPAC Name5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NCCCNC2CCCCC2)c(F)c1F
InChIInChI=1S/C24H28F2IN3O3/c1-14-12-15(27)8-9-19(14)30-22-18(24(32)33)13-17(20(25)21(22)26)23(31)29-11-5-10-28-16-6-3-2-4-7-16/h8-9,12-13,16,28,30H,2-7,10-11H2,1H3,(H,29,31)(H,32,33)
InChIKeyQJZBHSYUMZIBJW-UHFFFAOYSA-N
XLogP5.36
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243958
3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244059
3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid
CID 22244041
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide
CID 103807397
3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243974
N-[3-(cyclopropylamino)propyl]-2,6-difluoro-3-methylbenzamide
CID 82816392
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
CID 71210840

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (CID 22243942) is 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NCCCNC2CCCCC2)c(F)c1F.
What is the InChIKey of 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is QJZBHSYUMZIBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2IN3O3/c1-14-12-15(27)8-9-19(14)30-22-18(24(32)33)13-17(20(25)21(22)26)23(31)29-11-5-10-28-16-6-3-2-4-7-16/h8-9,12-13,16,28,30H,2-7,10-11H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 571.41 g/mol, XLogP of 5.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22243942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).