(2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol

C19H21ClF6N2O2 — CID 177304372

About (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol

(2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol (PubChem CID 177304372) has the molecular formula C19H21ClF6N2O2 and a molecular weight of 458.83 g/mol. Its IUPAC name is (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol.

Molecular Properties

• Compound Name: (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
• PubChem CID: 177304372
• Molecular Formula: C19H21ClF6N2O2
• Molecular Weight: 458.83 g/mol
• Exact Mass: 458.12
• IUPAC Name: (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
• SMILES: C[C@H]1C[C@@](O)(C23CC(C(F)(F)F)(C2)C3)C[C@@H](COc2cnc(Cl)c(C(F)(F)F)c2)N1
• InChI: InChI=1S/C19H21ClF6N2O2/c1-10-3-17(29,15-7-16(8-15,9-15)19(24,25)26)4-11(28-10)6-30-12-2-13(18(21,22)23)14(20)27-5-12/h2,5,10-11,28-29H,3-4,6-9H2,1H3/t10-,11-,15?,16?,17-/m0/s1
• InChIKey: KYAXRNZGTXPUBF-ZZENJJAHSA-N
• XLogP: 4.74
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.83
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?

The IUPAC name of (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol (CID 177304372) is (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol.

What is the SMILES notation for (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?

The canonical SMILES for (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol is C[C@H]1C[C@@](O)(C23CC(C(F)(F)F)(C2)C3)C[C@@H](COc2cnc(Cl)c(C(F)(F)F)c2)N1.

What is the InChIKey of (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?

The InChIKey is KYAXRNZGTXPUBF-ZZENJJAHSA-N. The full InChI is InChI=1S/C19H21ClF6N2O2/c1-10-3-17(29,15-7-16(8-15,9-15)19(24,25)26)4-11(28-10)6-30-12-2-13(18(21,22)23)14(20)27-5-12/h2,5,10-11,28-29H,3-4,6-9H2,1H3/t10-,11-,15?,16?,17-/m0/s1.

What are the key properties of (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?

(2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol has a molecular weight of 458.83 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol is sourced from PubChem (CID 177304372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).