5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide

C18H16BrClFIN2O3 — CID 87737799

IUPAC5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
SMILESO=C(NOCC1(CO)CC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H16BrClFIN2O3/c19-12-6-11(17(26)24-27-9-18(8-25)3-4-18)16(7-14(12)21)23-15-2-1-10(22)5-13(15)20/h1-2,5-7,23,25H,3-4,8-9H2,(H,24,26)
InChIKeyDTACSTASXQLHHW-UHFFFAOYSA-N
MW569.60 g/mol
LogP5.02
Rot. Bonds7

About 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide

5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide (PubChem CID 87737799) has the molecular formula C18H16BrClFIN2O3 and a molecular weight of 569.60 g/mol. Its IUPAC name is 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
PubChem CID87737799
Molecular FormulaC18H16BrClFIN2O3
Molecular Weight569.60 g/mol
Exact Mass567.91
IUPAC Name5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
SMILESO=C(NOCC1(CO)CC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H16BrClFIN2O3/c19-12-6-11(17(26)24-27-9-18(8-25)3-4-18)16(7-14(12)21)23-15-2-1-10(22)5-13(15)20/h1-2,5-7,23,25H,3-4,8-9H2,(H,24,26)
InChIKeyDTACSTASXQLHHW-UHFFFAOYSA-N
XLogP5.02
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87738909
5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87737791
5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide
CID 22286602
5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 87738692
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231
5-chloro-2-(2-chloro-4-iodoanilino)-N-(2-ethoxyethoxy)-4-fluorobenzamide
CID 22286580
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(3-hydroxypropoxy)benzamide
CID 10205117
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
CID 139878765

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide?
The IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide (CID 87737799) is 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide.
What is the SMILES notation for 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide?
The canonical SMILES for 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide is O=C(NOCC1(CO)CC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide?
The InChIKey is DTACSTASXQLHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClFIN2O3/c19-12-6-11(17(26)24-27-9-18(8-25)3-4-18)16(7-14(12)21)23-15-2-1-10(22)5-13(15)20/h1-2,5-7,23,25H,3-4,8-9H2,(H,24,26).
What are the key properties of 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide?
5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide has a molecular weight of 569.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide is sourced from PubChem (CID 87737799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).