3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide

C18H16F3IN2O3 — CID 22286146

IUPAC3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOC2(CO)CC2)cc(F)c(F)c1F
InChIInChI=1S/C18H16F3IN2O3/c1-9-6-10(22)2-3-13(9)23-16-11(7-12(19)14(20)15(16)21)17(26)24-27-18(8-25)4-5-18/h2-3,6-7,23,25H,4-5,8H2,1H3,(H,24,26)
InChIKeyNOZOQSQUTWMJIB-UHFFFAOYSA-N
MW492.24 g/mol
LogP3.95
Rot. Bonds6

About 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide

3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22286146) has the molecular formula C18H16F3IN2O3 and a molecular weight of 492.24 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22286146
Molecular FormulaC18H16F3IN2O3
Molecular Weight492.24 g/mol
Exact Mass492.02
IUPAC Name3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOC2(CO)CC2)cc(F)c(F)c1F
InChIInChI=1S/C18H16F3IN2O3/c1-9-6-10(22)2-3-13(9)23-16-11(7-12(19)14(20)15(16)21)17(26)24-27-18(8-25)4-5-18/h2-3,6-7,23,25H,4-5,8H2,1H3,(H,24,26)
InChIKeyNOZOQSQUTWMJIB-UHFFFAOYSA-N
XLogP3.95
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.24
LogP ≤ 53.95
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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 87738692
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[1-(hydroxymethyl)cyclopropyl]oxybenzamide
CID 22285950
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
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
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
5-chloro-3,4-difluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 22286016
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide
CID 22707220

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide (CID 22286146) is 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1c(C(=O)NOC2(CO)CC2)cc(F)c(F)c1F.
What is the InChIKey of 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is NOZOQSQUTWMJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN2O3/c1-9-6-10(22)2-3-13(9)23-16-11(7-12(19)14(20)15(16)21)17(26)24-27-18(8-25)4-5-18/h2-3,6-7,23,25H,4-5,8H2,1H3,(H,24,26).
What are the key properties of 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide?
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 492.24 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22286146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).