2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide

C21H23ClF2N4O3 — CID 145176002

About 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide

2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide (PubChem CID 145176002) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide.

Molecular Properties

• Compound Name: 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide
• PubChem CID: 145176002
• Molecular Formula: C21H23ClF2N4O3
• Molecular Weight: 452.89 g/mol
• Exact Mass: 452.14
• IUPAC Name: 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide
• SMILES: C[C@H](Cc1cc(F)cc(F)c1)NC(=O)CN(C)c1c(Cl)cccc1N(C=O)CC(N)=O
• InChI: InChI=1S/C21H23ClF2N4O3/c1-13(6-14-7-15(23)9-16(24)8-14)26-20(31)11-27(2)21-17(22)4-3-5-18(21)28(12-29)10-19(25)30/h3-5,7-9,12-13H,6,10-11H2,1-2H3,(H2,25,30)(H,26,31)/t13-/m1/s1
• InChIKey: QDXQYHWFIZXHSB-CYBMUJFWSA-N
• XLogP: 2.25
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.89
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide?

The IUPAC name of 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide (CID 145176002) is 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide.

What is the SMILES notation for 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide?

The canonical SMILES for 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide is C[C@H](Cc1cc(F)cc(F)c1)NC(=O)CN(C)c1c(Cl)cccc1N(C=O)CC(N)=O.

What is the InChIKey of 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide?

The InChIKey is QDXQYHWFIZXHSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c1-13(6-14-7-15(23)9-16(24)8-14)26-20(31)11-27(2)21-17(22)4-3-5-18(21)28(12-29)10-19(25)30/h3-5,7-9,12-13H,6,10-11H2,1-2H3,(H2,25,30)(H,26,31)/t13-/m1/s1.

What are the key properties of 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide?

2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide has a molecular weight of 452.89 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-2-[[2-[[(2R)-1-(3,5-difluorophenyl)propan-2-yl]amino]-2-oxoethyl]-methylamino]-N-formylanilino]acetamide is sourced from PubChem (CID 145176002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).