(2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C21H24F4N4O2 — CID 131964182

About (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

(2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 131964182) has the molecular formula C21H24F4N4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 131964182
• Molecular Formula: C21H24F4N4O2
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.18
• IUPAC Name: (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1C1(c2nc(-c3ccc(F)cc3)n[nH]2)CC1
• InChI: InChI=1S/C21H24F4N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19-/m1/s1
• InChIKey: POTIFSZSIHRJRT-XFHNUULXSA-N
• XLogP: 3.44
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The IUPAC name of (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 131964182) is (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The canonical SMILES for (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1C1(c2nc(-c3ccc(F)cc3)n[nH]2)CC1.

What is the InChIKey of (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is POTIFSZSIHRJRT-XFHNUULXSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19-/m1/s1.

What are the key properties of (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

(2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 440.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3,3,3-trifluoro-1-[(3S,4S)-4-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 131964182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).