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

C22H24F3N3O2 — CID 42482466

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

(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (PubChem CID 42482466) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.

Molecular Properties

• Compound Name: (3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
• PubChem CID: 42482466
• Molecular Formula: C22H24F3N3O2
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.18
• IUPAC Name: (3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
• SMILES: COCc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)o1
• InChI: InChI=1S/C22H24F3N3O2/c1-29-14-19-8-7-18(30-19)13-28-9-3-5-16(12-28)21-20(11-26-27-21)15-4-2-6-17(10-15)22(23,24)25/h2,4,6-8,10-11,16H,3,5,9,12-14H2,1H3,(H,26,27)/t16-/m0/s1
• InChIKey: NTWHGLFSMIMOSI-INIZCTEOSA-N
• XLogP: 5.21
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (CID 42482466) is (3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.

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

The canonical SMILES for (3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is COCc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)o1.

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

The InChIKey is NTWHGLFSMIMOSI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-29-14-19-8-7-18(30-19)13-28-9-3-5-16(12-28)21-20(11-26-27-21)15-4-2-6-17(10-15)22(23,24)25/h2,4,6-8,10-11,16H,3,5,9,12-14H2,1H3,(H,26,27)/t16-/m0/s1.

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

(3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine has a molecular weight of 419.45 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 42482466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).