4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one

C30H29F6N7O3 — CID 154826047

About 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one

4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one (PubChem CID 154826047) has the molecular formula C30H29F6N7O3 and a molecular weight of 649.60 g/mol. Its IUPAC name is 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one.

Molecular Properties

• Compound Name: 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
• PubChem CID: 154826047
• Molecular Formula: C30H29F6N7O3
• Molecular Weight: 649.60 g/mol
• Exact Mass: 649.22
• IUPAC Name: 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
• SMILES: O=C1NNCC(N2Cc3ccccc3C2COc2cncc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2)C1C(F)(F)F
• InChI: InChI=1S/C30H29F6N7O3/c31-29(32,33)20-5-6-25(38-13-20)41-7-9-42(10-8-41)28(45)19-11-21(14-37-12-19)46-17-24-22-4-2-1-3-18(22)16-43(24)23-15-39-40-27(44)26(23)30(34,35)36/h1-6,11-14,23-24,26,39H,7-10,15-17H2,(H,40,44)
• InChIKey: KPPRODCGMGHPRG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?

The IUPAC name of 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one (CID 154826047) is 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one.

What is the SMILES notation for 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?

The canonical SMILES for 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one is O=C1NNCC(N2Cc3ccccc3C2COc2cncc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2)C1C(F)(F)F.

What is the InChIKey of 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?

The InChIKey is KPPRODCGMGHPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N7O3/c31-29(32,33)20-5-6-25(38-13-20)41-7-9-42(10-8-41)28(45)19-11-21(14-37-12-19)46-17-24-22-4-2-1-3-18(22)16-43(24)23-15-39-40-27(44)26(23)30(34,35)36/h1-6,11-14,23-24,26,39H,7-10,15-17H2,(H,40,44).

What are the key properties of 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?

4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one has a molecular weight of 649.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(trifluoromethyl)-5-[1-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-pyridinyl]oxymethyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one is sourced from PubChem (CID 154826047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).