2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid

C25H22F2IN3O4 — CID 87903739

IUPAC2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C25H22F2IN3O4/c1-14-12-15(28)2-7-20(14)30-23-19(13-18(25(33)34)21(26)22(23)27)24(32)29-16-3-5-17(6-4-16)31-8-10-35-11-9-31/h2-7,12-13,30H,8-11H2,1H3,(H,29,32)(H,33,34)
InChIKeyJQXBFZDXASVFOM-UHFFFAOYSA-N
MW593.37 g/mol
LogP5.41
Rot. Bonds6

About 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid

2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid (PubChem CID 87903739) has the molecular formula C25H22F2IN3O4 and a molecular weight of 593.37 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid
PubChem CID87903739
Molecular FormulaC25H22F2IN3O4
Molecular Weight593.37 g/mol
Exact Mass593.06
IUPAC Name2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C25H22F2IN3O4/c1-14-12-15(28)2-7-20(14)30-23-19(13-18(25(33)34)21(26)22(23)27)24(32)29-16-3-5-17(6-4-16)31-8-10-35-11-9-31/h2-7,12-13,30H,8-11H2,1H3,(H,29,32)(H,33,34)
InChIKeyJQXBFZDXASVFOM-UHFFFAOYSA-N
XLogP5.41
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.37
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
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-(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
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243974
6-fluoro-2-methyl-N-(4-morpholin-4-ylphenyl)quinoline-4-carboxamide
CID 108802559
5-iodo-N-(4-morpholin-4-ylphenyl)-1H-indazole-3-carboxamide
CID 11744370
4-fluoro-3,5-dimethyl-N-(5-morpholin-4-yl-2-pyridinyl)benzamide
CID 146084918

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid (CID 87903739) is 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid?
The InChIKey is JQXBFZDXASVFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2IN3O4/c1-14-12-15(28)2-7-20(14)30-23-19(13-18(25(33)34)21(26)22(23)27)24(32)29-16-3-5-17(6-4-16)31-8-10-35-11-9-31/h2-7,12-13,30H,8-11H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid?
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid has a molecular weight of 593.37 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4-iodo-2-methylanilino)-5-[(4-morpholin-4-ylphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 87903739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).