1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol

C33H19F6NO2 — CID 159263282

IUPAC1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol
SMILESOc1c(-c2cccc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2ccnc(C(F)(F)F)c2)cc2ccccc12
InChIInChI=1S/C33H19F6NO2/c34-32(35,36)22-9-5-8-18(14-22)25-15-19-6-1-3-10-23(19)28(30(25)41)29-24-11-4-2-7-20(24)16-26(31(29)42)21-12-13-40-27(17-21)33(37,38)39/h1-17,41-42H
InChIKeyJFRDIGFZKILACS-UHFFFAOYSA-N
MW575.51 g/mol
LogP9.84
Rot. Bonds3

About 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol

1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol (PubChem CID 159263282) has the molecular formula C33H19F6NO2 and a molecular weight of 575.51 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol
PubChem CID159263282
Molecular FormulaC33H19F6NO2
Molecular Weight575.51 g/mol
Exact Mass575.13
IUPAC Name1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol
SMILESOc1c(-c2cccc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2ccnc(C(F)(F)F)c2)cc2ccccc12
InChIInChI=1S/C33H19F6NO2/c34-32(35,36)22-9-5-8-18(14-22)25-15-19-6-1-3-10-23(19)28(30(25)41)29-24-11-4-2-7-20(24)16-26(31(29)42)21-12-13-40-27(17-21)33(37,38)39/h1-17,41-42H
InChIKeyJFRDIGFZKILACS-UHFFFAOYSA-N
XLogP9.84
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol?
The IUPAC name of 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol (CID 159263282) is 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol is Oc1c(-c2cccc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2ccnc(C(F)(F)F)c2)cc2ccccc12.
What is the InChIKey of 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol?
The InChIKey is JFRDIGFZKILACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F6NO2/c34-32(35,36)22-9-5-8-18(14-22)25-15-19-6-1-3-10-23(19)28(30(25)41)29-24-11-4-2-7-20(24)16-26(31(29)42)21-12-13-40-27(17-21)33(37,38)39/h1-17,41-42H.
What are the key properties of 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol?
1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol has a molecular weight of 575.51 g/mol, XLogP of 9.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol is sourced from PubChem (CID 159263282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).