3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide

C20H21BrClF2N3O4 — CID 146458731

About 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide

3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide (PubChem CID 146458731) has the molecular formula C20H21BrClF2N3O4 and a molecular weight of 520.76 g/mol. Its IUPAC name is 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide
• PubChem CID: 146458731
• Molecular Formula: C20H21BrClF2N3O4
• Molecular Weight: 520.76 g/mol
• Exact Mass: 519.04
• IUPAC Name: 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide
• SMILES: CC(C)Nc1c(Br)cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1NC(=O)C(C)O
• InChI: InChI=1S/C20H21BrClF2N3O4/c1-10(2)25-17-15(21)8-12(9-16(17)27-18(29)11(3)28)19(30)26-13-4-6-14(7-5-13)31-20(22,23)24/h4-11,25,28H,1-3H3,(H,26,30)(H,27,29)
• InChIKey: ZOHDUXVTXOSBST-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide?

The IUPAC name of 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide (CID 146458731) is 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide.

What is the SMILES notation for 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide?

The canonical SMILES for 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide is CC(C)Nc1c(Br)cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1NC(=O)C(C)O.

What is the InChIKey of 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide?

The InChIKey is ZOHDUXVTXOSBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClF2N3O4/c1-10(2)25-17-15(21)8-12(9-16(17)27-18(29)11(3)28)19(30)26-13-4-6-14(7-5-13)31-20(22,23)24/h4-11,25,28H,1-3H3,(H,26,30)(H,27,29).

What are the key properties of 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide?

3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide has a molecular weight of 520.76 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-hydroxypropanoylamino)-4-(propan-2-ylamino)benzamide is sourced from PubChem (CID 146458731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).