1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol

C27H24ClF3N2O2 — CID 11504274

IUPAC1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
SMILESOC1(C(F)(F)F)CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C27H24ClF3N2O2/c28-23-7-4-21(5-8-23)22-6-10-24(32-19-22)9-1-20-2-11-25(12-3-20)35-18-17-33-15-13-26(34,14-16-33)27(29,30)31/h2-8,10-12,19,34H,13-18H2
InChIKeyVNXUKSFLBZQILZ-UHFFFAOYSA-N
MW500.95 g/mol
LogP5.57
Rot. Bonds5

About 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol

1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol (PubChem CID 11504274) has the molecular formula C27H24ClF3N2O2 and a molecular weight of 500.95 g/mol. Its IUPAC name is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
PubChem CID11504274
Molecular FormulaC27H24ClF3N2O2
Molecular Weight500.95 g/mol
Exact Mass500.15
IUPAC Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
SMILESOC1(C(F)(F)F)CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C27H24ClF3N2O2/c28-23-7-4-21(5-8-23)22-6-10-24(32-19-22)9-1-20-2-11-25(12-3-20)35-18-17-33-15-13-26(34,14-16-33)27(29,30)31/h2-8,10-12,19,34H,13-18H2
InChIKeyVNXUKSFLBZQILZ-UHFFFAOYSA-N
XLogP5.57
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol (CID 11504274) is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol is OC1(C(F)(F)F)CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is VNXUKSFLBZQILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O2/c28-23-7-4-21(5-8-23)22-6-10-24(32-19-22)9-1-20-2-11-25(12-3-20)35-18-17-33-15-13-26(34,14-16-33)27(29,30)31/h2-8,10-12,19,34H,13-18H2.
What are the key properties of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol?
1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 500.95 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 11504274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).