5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide

C19H18ClF2IN2O3 — CID 87738692

IUPAC5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC2(CO)CC2)cc(Cl)c(F)c1F
InChIInChI=1S/C19H18ClF2IN2O3/c1-10-6-11(23)2-3-14(10)24-17-12(7-13(20)15(21)16(17)22)18(27)25-28-9-19(8-26)4-5-19/h2-3,6-7,24,26H,4-5,8-9H2,1H3,(H,25,27)
InChIKeyONXNBVFRFVLLCW-UHFFFAOYSA-N
MW522.72 g/mol
LogP4.71
Rot. Bonds7

About 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide

5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 87738692) has the molecular formula C19H18ClF2IN2O3 and a molecular weight of 522.72 g/mol. Its IUPAC name is 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
PubChem CID87738692
Molecular FormulaC19H18ClF2IN2O3
Molecular Weight522.72 g/mol
Exact Mass522.00
IUPAC Name5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC2(CO)CC2)cc(Cl)c(F)c1F
InChIInChI=1S/C19H18ClF2IN2O3/c1-10-6-11(23)2-3-14(10)24-17-12(7-13(20)15(21)16(17)22)18(27)25-28-9-19(8-26)4-5-19/h2-3,6-7,24,26H,4-5,8-9H2,1H3,(H,25,27)
InChIKeyONXNBVFRFVLLCW-UHFFFAOYSA-N
XLogP4.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.71
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-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22285951
5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286381
5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286528
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 87737799
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243987

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide (CID 87738692) is 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1c(C(=O)NOCC2(CO)CC2)cc(Cl)c(F)c1F.
What is the InChIKey of 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is ONXNBVFRFVLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2IN2O3/c1-10-6-11(23)2-3-14(10)24-17-12(7-13(20)15(21)16(17)22)18(27)25-28-9-19(8-26)4-5-19/h2-3,6-7,24,26H,4-5,8-9H2,1H3,(H,25,27).
What are the key properties of 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide?
5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 522.72 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 87738692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).