(3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine

C21H22F3N3O — CID 42431199

About (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine

(3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (PubChem CID 42431199) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.

Molecular Properties

• Compound Name: (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
• PubChem CID: 42431199
• Molecular Formula: C21H22F3N3O
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.17
• IUPAC Name: (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
• SMILES: Cc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)o1
• InChI: InChI=1S/C21H22F3N3O/c1-14-7-8-18(28-14)13-27-9-3-5-16(12-27)20-19(11-25-26-20)15-4-2-6-17(10-15)21(22,23)24/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,26)/t16-/m0/s1
• InChIKey: FBWJNHHXRKMOQI-INIZCTEOSA-N
• XLogP: 5.38
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?

The IUPAC name of (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (CID 42431199) is (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.

What is the SMILES notation for (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?

The canonical SMILES for (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is Cc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)o1.

What is the InChIKey of (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?

The InChIKey is FBWJNHHXRKMOQI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-14-7-8-18(28-14)13-27-9-3-5-16(12-27)20-19(11-25-26-20)15-4-2-6-17(10-15)21(22,23)24/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,26)/t16-/m0/s1.

What are the key properties of (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?

(3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine has a molecular weight of 389.42 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 42431199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).