N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide

C27H25F3IN3O3 — CID 66647482

IUPACN-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
SMILESCC(CNC(=O)c1ccccc1O)CC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C27H25F3IN3O3/c1-15(12-32-26(36)18-4-2-3-5-23(18)35)10-16-13-34(14-16)27(37)19-7-8-20(28)24(30)25(19)33-22-9-6-17(31)11-21(22)29/h2-9,11,15-16,33,35H,10,12-14H2,1H3,(H,32,36)
InChIKeyVQJBKFYCXYQIPP-UHFFFAOYSA-N
MW623.41 g/mol
LogP5.69
Rot. Bonds8

About N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide

N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide (PubChem CID 66647482) has the molecular formula C27H25F3IN3O3 and a molecular weight of 623.41 g/mol. Its IUPAC name is N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
PubChem CID66647482
Molecular FormulaC27H25F3IN3O3
Molecular Weight623.41 g/mol
Exact Mass623.09
IUPAC NameN-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
SMILESCC(CNC(=O)c1ccccc1O)CC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C27H25F3IN3O3/c1-15(12-32-26(36)18-4-2-3-5-23(18)35)10-16-13-34(14-16)27(37)19-7-8-20(28)24(30)25(19)33-22-9-6-17(31)11-21(22)29/h2-9,11,15-16,33,35H,10,12-14H2,1H3,(H,32,36)
InChIKeyVQJBKFYCXYQIPP-UHFFFAOYSA-N
XLogP5.69
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.41
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide (CID 66647482) is N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide is CC(CNC(=O)c1ccccc1O)CC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.
What is the InChIKey of N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?
The InChIKey is VQJBKFYCXYQIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3IN3O3/c1-15(12-32-26(36)18-4-2-3-5-23(18)35)10-16-13-34(14-16)27(37)19-7-8-20(28)24(30)25(19)33-22-9-6-17(31)11-21(22)29/h2-9,11,15-16,33,35H,10,12-14H2,1H3,(H,32,36).
What are the key properties of N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?
N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide has a molecular weight of 623.41 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 66647482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).