5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride

C30H29ClF3NO3 — CID 67004190

IUPAC5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride
SMILESCl.Oc1ccc2c(C(O)c3ccc(OCCN4CCCCC4)cc3)c(-c3c(F)cc(F)cc3F)ccc2c1
InChIInChI=1S/C30H28F3NO3.ClH/c31-21-17-26(32)29(27(33)18-21)25-10-6-20-16-22(35)7-11-24(20)28(25)30(36)19-4-8-23(9-5-19)37-15-14-34-12-2-1-3-13-34;/h4-11,16-18,30,35-36H,1-3,12-15H2;1H
InChIKeyRACNORCBFIRRRN-UHFFFAOYSA-N
MW544.01 g/mol
LogP7.00
Rot. Bonds7

About 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride

5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride (PubChem CID 67004190) has the molecular formula C30H29ClF3NO3 and a molecular weight of 544.01 g/mol. Its IUPAC name is 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride.

Molecular Properties

Compound Name5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride
PubChem CID67004190
Molecular FormulaC30H29ClF3NO3
Molecular Weight544.01 g/mol
Exact Mass543.18
IUPAC Name5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride
SMILESCl.Oc1ccc2c(C(O)c3ccc(OCCN4CCCCC4)cc3)c(-c3c(F)cc(F)cc3F)ccc2c1
InChIInChI=1S/C30H28F3NO3.ClH/c31-21-17-26(32)29(27(33)18-21)25-10-6-20-16-22(35)7-11-24(20)28(25)30(36)19-4-8-23(9-5-19)37-15-14-34-12-2-1-3-13-34;/h4-11,16-18,30,35-36H,1-3,12-15H2;1H
InChIKeyRACNORCBFIRRRN-UHFFFAOYSA-N
XLogP7.00
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride?
The IUPAC name of 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride (CID 67004190) is 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride.
What is the SMILES notation for 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride?
The canonical SMILES for 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride is Cl.Oc1ccc2c(C(O)c3ccc(OCCN4CCCCC4)cc3)c(-c3c(F)cc(F)cc3F)ccc2c1.
What is the InChIKey of 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride?
The InChIKey is RACNORCBFIRRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO3.ClH/c31-21-17-26(32)29(27(33)18-21)25-10-6-20-16-22(35)7-11-24(20)28(25)30(36)19-4-8-23(9-5-19)37-15-14-34-12-2-1-3-13-34;/h4-11,16-18,30,35-36H,1-3,12-15H2;1H.
What are the key properties of 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride?
5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride has a molecular weight of 544.01 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 67004190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).