1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol

C25H23ClF3N3O3 — CID 171779157

About 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol

1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol (PubChem CID 171779157) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol
• PubChem CID: 171779157
• Molecular Formula: C25H23ClF3N3O3
• Molecular Weight: 505.92 g/mol
• Exact Mass: 505.14
• IUPAC Name: 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol
• SMILES: Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCN1CCC(O)CC1
• InChI: InChI=1S/C25H23ClF3N3O3/c26-17-5-3-16(4-6-17)15-35-22-8-7-19(21-14-23(31-30-21)25(27,28)29)24(34)20(22)2-1-11-32-12-9-18(33)10-13-32/h3-8,14,18,33-34H,9-13,15H2,(H,30,31)
• InChIKey: AEWMSKDKHYDKPK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 81.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.92
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol?

The IUPAC name of 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol (CID 171779157) is 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol.

What is the SMILES notation for 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol?

The canonical SMILES for 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCN1CCC(O)CC1.

What is the InChIKey of 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol?

The InChIKey is AEWMSKDKHYDKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c26-17-5-3-16(4-6-17)15-35-22-8-7-19(21-14-23(31-30-21)25(27,28)29)24(34)20(22)2-1-11-32-12-9-18(33)10-13-32/h3-8,14,18,33-34H,9-13,15H2,(H,30,31).

What are the key properties of 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol?

1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol has a molecular weight of 505.92 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol is sourced from PubChem (CID 171779157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).