2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide

C22H29F4N3O3 — CID 166470489

About 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide

2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide (PubChem CID 166470489) has the molecular formula C22H29F4N3O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
• PubChem CID: 166470489
• Molecular Formula: C22H29F4N3O3
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.21
• IUPAC Name: 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
• SMILES: COCc1cc(NC(=O)C(N)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H29F4N3O3/c1-11(20(30)28-10-22(24,25)26)15-8-16(23)17(7-14(15)9-32-2)29-21(31)19(27)18(12-3-4-12)13-5-6-13/h7-8,11-13,18-19H,3-6,9-10,27H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: FBPHOCOIXXXPBO-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?

The IUPAC name of 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide (CID 166470489) is 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide.

What is the SMILES notation for 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?

The canonical SMILES for 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide is COCc1cc(NC(=O)C(N)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?

The InChIKey is FBPHOCOIXXXPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4N3O3/c1-11(20(30)28-10-22(24,25)26)15-8-16(23)17(7-14(15)9-32-2)29-21(31)19(27)18(12-3-4-12)13-5-6-13/h7-8,11-13,18-19H,3-6,9-10,27H2,1-2H3,(H,28,30)(H,29,31).

What are the key properties of 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?

2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide has a molecular weight of 459.48 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3,3-dicyclopropyl-N-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide is sourced from PubChem (CID 166470489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).