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

C21H21F2IN2O4 — CID 22243987

IUPAC3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NC2(CO)CCCC2)c(F)c1F
InChIInChI=1S/C21H21F2IN2O4/c1-11-8-12(24)4-5-15(11)25-18-14(20(29)30)9-13(16(22)17(18)23)19(28)26-21(10-27)6-2-3-7-21/h4-5,8-9,25,27H,2-3,6-7,10H2,1H3,(H,26,28)(H,29,30)
InChIKeyJRPNVIQQVHVPTR-UHFFFAOYSA-N
MW530.31 g/mol
LogP4.35
Rot. Bonds6

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

3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22243987) has the molecular formula C21H21F2IN2O4 and a molecular weight of 530.31 g/mol. Its IUPAC name is 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
PubChem CID22243987
Molecular FormulaC21H21F2IN2O4
Molecular Weight530.31 g/mol
Exact Mass530.05
IUPAC Name3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NC2(CO)CCCC2)c(F)c1F
InChIInChI=1S/C21H21F2IN2O4/c1-11-8-12(24)4-5-15(11)25-18-14(20(29)30)9-13(16(22)17(18)23)19(28)26-21(10-27)6-2-3-7-21/h4-5,8-9,25,27H,2-3,6-7,10H2,1H3,(H,26,28)(H,29,30)
InChIKeyJRPNVIQQVHVPTR-UHFFFAOYSA-N
XLogP4.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Related Compounds

3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243958
3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 87903696
5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243942
3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244059
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
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
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
5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 87738692
4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
CID 71210840
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 87903739

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid (CID 22243987) is 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)NC2(CO)CCCC2)c(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is JRPNVIQQVHVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2IN2O4/c1-11-8-12(24)4-5-15(11)25-18-14(20(29)30)9-13(16(22)17(18)23)19(28)26-21(10-27)6-2-3-7-21/h4-5,8-9,25,27H,2-3,6-7,10H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid?
3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 530.31 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22243987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).