N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide

C19H19F2IN2O3 — CID 22286539

IUPACN-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(O)C1CCC1
InChIInChI=1S/C19H19F2IN2O3/c1-10-7-12(22)5-6-16(10)23-17-9-15(21)14(20)8-13(17)18(25)24-27-19(26)11-3-2-4-11/h5-9,11,19,23,26H,2-4H2,1H3,(H,24,25)
InChIKeyCOTIAHHRQMZALQ-UHFFFAOYSA-N
MW488.27 g/mol
LogP4.40
Rot. Bonds6

About N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide

N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22286539) has the molecular formula C19H19F2IN2O3 and a molecular weight of 488.27 g/mol. Its IUPAC name is N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound NameN-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22286539
Molecular FormulaC19H19F2IN2O3
Molecular Weight488.27 g/mol
Exact Mass488.04
IUPAC NameN-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(O)C1CCC1
InChIInChI=1S/C19H19F2IN2O3/c1-10-7-12(22)5-6-16(10)23-17-9-15(21)14(20)8-13(17)18(25)24-27-19(26)11-3-2-4-11/h5-9,11,19,23,26H,2-4H2,1H3,(H,24,25)
InChIKeyCOTIAHHRQMZALQ-UHFFFAOYSA-N
XLogP4.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.27
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[cyclobutyl(hydroxy)methoxy]-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22285937
4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 87738648
4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286588
5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide
CID 22286602
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
3-fluoro-2-(4-iodo-2-methylanilino)-N-propan-2-yloxybenzamide
CID 150751451
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
CID 139878864
5-chloro-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-3,4-difluorobenzamide
CID 22286441
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide
CID 139878974
4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286040

Frequently Asked Questions

What is the IUPAC name of N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide (CID 22286539) is N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(O)C1CCC1.
What is the InChIKey of N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is COTIAHHRQMZALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IN2O3/c1-10-7-12(22)5-6-16(10)23-17-9-15(21)14(20)8-13(17)18(25)24-27-19(26)11-3-2-4-11/h5-9,11,19,23,26H,2-4H2,1H3,(H,24,25).
What are the key properties of N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide?
N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 488.27 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22286539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).