2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide

C18H25F3N4O2 — CID 29303701

About 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide

2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide (PubChem CID 29303701) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
• PubChem CID: 29303701
• Molecular Formula: C18H25F3N4O2
• Molecular Weight: 386.42 g/mol
• Exact Mass: 386.19
• IUPAC Name: 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
• SMILES: CC(C)(C)C(=O)NCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C18H25F3N4O2/c1-17(2,3)16(27)23-12-15(26)25-8-4-7-24(9-10-25)14-6-5-13(11-22-14)18(19,20)21/h5-6,11H,4,7-10,12H2,1-3H3,(H,23,27)
• InChIKey: IKNPHHDZNQZEOP-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.42
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide (CID 29303701) is 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide.

What is the SMILES notation for 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide?

The canonical SMILES for 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide is CC(C)(C)C(=O)NCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide?

The InChIKey is IKNPHHDZNQZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-17(2,3)16(27)23-12-15(26)25-8-4-7-24(9-10-25)14-6-5-13(11-22-14)18(19,20)21/h5-6,11H,4,7-10,12H2,1-3H3,(H,23,27).

What are the key properties of 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide?

2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide has a molecular weight of 386.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide is sourced from PubChem (CID 29303701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).