5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide

C19H20BrF2IN2O3 — CID 91015235

IUPAC5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOC(C)CCCO)cc(Br)c(F)c1F
InChIInChI=1S/C19H20BrF2IN2O3/c1-10-8-12(23)5-6-15(10)24-18-13(9-14(20)16(21)17(18)22)19(27)25-28-11(2)4-3-7-26/h5-6,8-9,11,24,26H,3-4,7H2,1-2H3,(H,25,27)
InChIKeyCUCXISFRDWSJLB-UHFFFAOYSA-N
MW569.18 g/mol
LogP5.21
Rot. Bonds8

About 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide

5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 91015235) has the molecular formula C19H20BrF2IN2O3 and a molecular weight of 569.18 g/mol. Its IUPAC name is 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID91015235
Molecular FormulaC19H20BrF2IN2O3
Molecular Weight569.18 g/mol
Exact Mass567.97
IUPAC Name5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOC(C)CCCO)cc(Br)c(F)c1F
InChIInChI=1S/C19H20BrF2IN2O3/c1-10-8-12(23)5-6-15(10)24-18-13(9-14(20)16(21)17(18)22)19(27)25-28-11(2)4-3-7-26/h5-6,8-9,11,24,26H,3-4,7H2,1-2H3,(H,25,27)
InChIKeyCUCXISFRDWSJLB-UHFFFAOYSA-N
XLogP5.21
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.18
LogP ≤ 55.21
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-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286588
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286503
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286528
3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243958
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
CID 10166959
5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22285951
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide (CID 91015235) is 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1c(C(=O)NOC(C)CCCO)cc(Br)c(F)c1F.
What is the InChIKey of 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is CUCXISFRDWSJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2IN2O3/c1-10-8-12(23)5-6-15(10)24-18-13(9-14(20)16(21)17(18)22)19(27)25-28-11(2)4-3-7-26/h5-6,8-9,11,24,26H,3-4,7H2,1-2H3,(H,25,27).
What are the key properties of 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 569.18 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 91015235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).