[1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate

C30H25F7N4O3 — CID 121452124

About [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate

[1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate (PubChem CID 121452124) has the molecular formula C30H25F7N4O3 and a molecular weight of 622.54 g/mol. Its IUPAC name is [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
• PubChem CID: 121452124
• Molecular Formula: C30H25F7N4O3
• Molecular Weight: 622.54 g/mol
• Exact Mass: 622.18
• IUPAC Name: [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
• SMILES: Cc1cc(-c2ccc(F)cc2-c2cccc(-n3ncc(OC(=O)O)c3C(F)(F)F)n2)ccc1C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C30H25F7N4O3/c1-17-13-19(5-7-21(17)18-9-11-40(12-10-18)16-29(32,33)34)22-8-6-20(31)14-23(22)24-3-2-4-26(39-24)41-27(30(35,36)37)25(15-38-41)44-28(42)43/h2-8,13-15,18H,9-12,16H2,1H3,(H,42,43)
• InChIKey: WGTPGGUJUKFCIQ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.54
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?

The IUPAC name of [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate (CID 121452124) is [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?

The canonical SMILES for [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate is Cc1cc(-c2ccc(F)cc2-c2cccc(-n3ncc(OC(=O)O)c3C(F)(F)F)n2)ccc1C1CCN(CC(F)(F)F)CC1.

What is the InChIKey of [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?

The InChIKey is WGTPGGUJUKFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F7N4O3/c1-17-13-19(5-7-21(17)18-9-11-40(12-10-18)16-29(32,33)34)22-8-6-20(31)14-23(22)24-3-2-4-26(39-24)41-27(30(35,36)37)25(15-38-41)44-28(42)43/h2-8,13-15,18H,9-12,16H2,1H3,(H,42,43).

What are the key properties of [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?

[1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate has a molecular weight of 622.54 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[5-fluoro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 121452124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).