8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol

C30H28ClF3N2O2 — CID 73022289

IUPAC8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1C2CCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C30H28ClF3N2O2/c1-20-16-21(2-9-25-10-6-23(19-35-25)22-4-7-24(31)8-5-22)3-13-28(20)38-15-14-36-26-11-12-27(36)18-29(37,17-26)30(32,33)34/h3-8,10,13,16,19,26-27,37H,11-12,14-15,17-18H2,1H3
InChIKeySHNDGRQVHQHEPH-UHFFFAOYSA-N
MW541.01 g/mol
LogP6.41
Rot. Bonds5

About 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 73022289) has the molecular formula C30H28ClF3N2O2 and a molecular weight of 541.01 g/mol. Its IUPAC name is 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID73022289
Molecular FormulaC30H28ClF3N2O2
Molecular Weight541.01 g/mol
Exact Mass540.18
IUPAC Name8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1C2CCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C30H28ClF3N2O2/c1-20-16-21(2-9-25-10-6-23(19-35-25)22-4-7-24(31)8-5-22)3-13-28(20)38-15-14-36-26-11-12-27(36)18-29(37,17-26)30(32,33)34/h3-8,10,13,16,19,26-27,37H,11-12,14-15,17-18H2,1H3
InChIKeySHNDGRQVHQHEPH-UHFFFAOYSA-N
XLogP6.41
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 56.41
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 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 73022289) is 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1C2CCC1CC(O)(C(F)(F)F)C2.
What is the InChIKey of 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is SHNDGRQVHQHEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N2O2/c1-20-16-21(2-9-25-10-6-23(19-35-25)22-4-7-24(31)8-5-22)3-13-28(20)38-15-14-36-26-11-12-27(36)18-29(37,17-26)30(32,33)34/h3-8,10,13,16,19,26-27,37H,11-12,14-15,17-18H2,1H3.
What are the key properties of 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 541.01 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 73022289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).