6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one

C23H20F6N6O2 — CID 25143115

About 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one

6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 25143115) has the molecular formula C23H20F6N6O2 and a molecular weight of 526.44 g/mol. Its IUPAC name is 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
• PubChem CID: 25143115
• Molecular Formula: C23H20F6N6O2
• Molecular Weight: 526.44 g/mol
• Exact Mass: 526.16
• IUPAC Name: 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
• SMILES: O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)C(C(F)(F)F)C3)ccc2O1
• InChI: InChI=1S/C23H20F6N6O2/c24-22(25,26)16-2-4-19(30-10-16)35-6-5-34(12-18(35)23(27,28)29)11-15-9-32-33-20(15)13-1-3-17-14(7-13)8-31-21(36)37-17/h1-4,7,9-10,18H,5-6,8,11-12H2,(H,31,36)(H,32,33)
• InChIKey: GNWZHNVIAXZTNB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?

The IUPAC name of 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (CID 25143115) is 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.

What is the SMILES notation for 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?

The canonical SMILES for 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)C(C(F)(F)F)C3)ccc2O1.

What is the InChIKey of 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?

The InChIKey is GNWZHNVIAXZTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O2/c24-22(25,26)16-2-4-19(30-10-16)35-6-5-34(12-18(35)23(27,28)29)11-15-9-32-33-20(15)13-1-3-17-14(7-13)8-31-21(36)37-17/h1-4,7,9-10,18H,5-6,8,11-12H2,(H,31,36)(H,32,33).

What are the key properties of 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?

6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 526.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 25143115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).