3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid

C21H21F2IN2O4 — CID 87903696

IUPAC3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N[C@H]2CCCCC2O)c(F)c1F
InChIInChI=1S/C21H21F2IN2O4/c1-10-8-11(24)6-7-14(10)25-19-13(21(29)30)9-12(17(22)18(19)23)20(28)26-15-4-2-3-5-16(15)27/h6-9,15-16,25,27H,2-5H2,1H3,(H,26,28)(H,29,30)/t15-,16?/m0/s1
InChIKeyCGAYEFHZESVPCP-VYRBHSGPSA-N
MW530.31 g/mol
LogP4.35
Rot. Bonds5

About 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid

3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 87903696) has the molecular formula C21H21F2IN2O4 and a molecular weight of 530.31 g/mol. Its IUPAC name is 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
PubChem CID87903696
Molecular FormulaC21H21F2IN2O4
Molecular Weight530.31 g/mol
Exact Mass530.05
IUPAC Name3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N[C@H]2CCCCC2O)c(F)c1F
InChIInChI=1S/C21H21F2IN2O4/c1-10-8-11(24)6-7-14(10)25-19-13(21(29)30)9-12(17(22)18(19)23)20(28)26-15-4-2-3-5-16(15)27/h6-9,15-16,25,27H,2-5H2,1H3,(H,26,28)(H,29,30)/t15-,16?/m0/s1
InChIKeyCGAYEFHZESVPCP-VYRBHSGPSA-N
XLogP4.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.31
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-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

5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243942
3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243987
3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244059
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-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid
CID 22244041
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 87903739
7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide
CID 58595325
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
CID 71210840
3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243974
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid (CID 87903696) is 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N[C@H]2CCCCC2O)c(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is CGAYEFHZESVPCP-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H21F2IN2O4/c1-10-8-11(24)6-7-14(10)25-19-13(21(29)30)9-12(17(22)18(19)23)20(28)26-15-4-2-3-5-16(15)27/h6-9,15-16,25,27H,2-5H2,1H3,(H,26,28)(H,29,30)/t15-,16?/m0/s1.
What are the key properties of 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid?
3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 530.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 87903696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).