N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

C22H29F3N4O+2 — CID 9288488

About N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9288488) has the molecular formula C22H29F3N4O+2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• PubChem CID: 9288488
• Molecular Formula: C22H29F3N4O+2
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.23
• IUPAC Name: N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• SMILES: CC[C@@H](C)c1ccccc1NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
• InChI: InChI=1S/C22H27F3N4O/c1-3-16(2)18-6-4-5-7-19(18)27-21(30)15-28-10-12-29(13-11-28)20-9-8-17(14-26-20)22(23,24)25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,27,30)/p+2/t16-/m1/s1
• InChIKey: QFCDCHUILHXHPP-MRXNPFEDSA-P
• XLogP: 2.38
• TPSA: 50.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?

The IUPAC name of N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (CID 9288488) is N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?

The canonical SMILES for N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is CC[C@@H](C)c1ccccc1NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.

What is the InChIKey of N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?

The InChIKey is QFCDCHUILHXHPP-MRXNPFEDSA-P. The full InChI is InChI=1S/C22H27F3N4O/c1-3-16(2)18-6-4-5-7-19(18)27-21(30)15-28-10-12-29(13-11-28)20-9-8-17(14-26-20)22(23,24)25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,27,30)/p+2/t16-/m1/s1.

What are the key properties of N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?

N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 422.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9288488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).