N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide

C21H30F3N3O2 — CID 52736270

About N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide

N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide (PubChem CID 52736270) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide
• PubChem CID: 52736270
• Molecular Formula: C21H30F3N3O2
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.23
• IUPAC Name: N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide
• SMILES: C[C@@H](c1cccc(C(F)(F)F)c1)N(CC(=O)N(C)CC(=O)NC(C)(C)C)C1CC1
• InChI: InChI=1S/C21H30F3N3O2/c1-14(15-7-6-8-16(11-15)21(22,23)24)27(17-9-10-17)13-19(29)26(5)12-18(28)25-20(2,3)4/h6-8,11,14,17H,9-10,12-13H2,1-5H3,(H,25,28)/t14-/m0/s1
• InChIKey: YOQSAJXNBUIWCM-AWEZNQCLSA-N
• XLogP: 3.60
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide?

The IUPAC name of N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide (CID 52736270) is N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide.

What is the SMILES notation for N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide?

The canonical SMILES for N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide is C[C@@H](c1cccc(C(F)(F)F)c1)N(CC(=O)N(C)CC(=O)NC(C)(C)C)C1CC1.

What is the InChIKey of N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide?

The InChIKey is YOQSAJXNBUIWCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30F3N3O2/c1-14(15-7-6-8-16(11-15)21(22,23)24)27(17-9-10-17)13-19(29)26(5)12-18(28)25-20(2,3)4/h6-8,11,14,17H,9-10,12-13H2,1-5H3,(H,25,28)/t14-/m0/s1.

What are the key properties of N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide?

N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide has a molecular weight of 413.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide is sourced from PubChem (CID 52736270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).