2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide

C18H15ClF3IN2O3 — CID 22286415

IUPAC2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
SMILESO=C(NOCC1CC1CO)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H15ClF3IN2O3/c19-12-4-10(23)1-2-14(12)24-17-11(5-13(20)15(21)16(17)22)18(27)25-28-7-9-3-8(9)6-26/h1-2,4-5,8-9,24,26H,3,6-7H2,(H,25,27)
InChIKeyAINLSSSMBLVBJO-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.40
Rot. Bonds7

About 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide

2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide (PubChem CID 22286415) has the molecular formula C18H15ClF3IN2O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
PubChem CID22286415
Molecular FormulaC18H15ClF3IN2O3
Molecular Weight526.68 g/mol
Exact Mass525.98
IUPAC Name2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
SMILESO=C(NOCC1CC1CO)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H15ClF3IN2O3/c19-12-4-10(23)1-2-14(12)24-17-11(5-13(20)15(21)16(17)22)18(27)25-28-7-9-3-8(9)6-26/h1-2,4-5,8-9,24,26H,3,6-7H2,(H,25,27)
InChIKeyAINLSSSMBLVBJO-UHFFFAOYSA-N
XLogP4.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3,4-difluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 22286016
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
2-(4-chloro-2-fluoroanilino)-3,4-difluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 22271572
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-chloro-2-(2-chloro-4-iodoanilino)-N-(1-cyclopropyl-2-hydroxyethoxy)-3,4-difluorobenzamide
CID 22285993
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
5-chloro-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-3,4-difluorobenzamide
CID 22286441
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
CID 139878765
2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 173277062

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide (CID 22286415) is 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide is O=C(NOCC1CC1CO)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide?
The InChIKey is AINLSSSMBLVBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3IN2O3/c19-12-4-10(23)1-2-14(12)24-17-11(5-13(20)15(21)16(17)22)18(27)25-28-7-9-3-8(9)6-26/h1-2,4-5,8-9,24,26H,3,6-7H2,(H,25,27).
What are the key properties of 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide?
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide has a molecular weight of 526.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide is sourced from PubChem (CID 22286415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).