1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol

C31H33NO2S — CID 70688550

IUPAC1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
SMILESOC(CSc1ccc2ccccc2c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H33NO2S/c33-29(23-35-30-16-15-24-9-7-8-10-25(24)21-30)22-32-19-17-28(18-20-32)31(34,26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-16,21,28-29,33-34H,17-20,22-23H2
InChIKeyNHINRANFCMIKAE-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.94
Rot. Bonds8

About 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol

1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol (PubChem CID 70688550) has the molecular formula C31H33NO2S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
PubChem CID70688550
Molecular FormulaC31H33NO2S
Molecular Weight483.68 g/mol
Exact Mass483.22
IUPAC Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
SMILESOC(CSc1ccc2ccccc2c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H33NO2S/c33-29(23-35-30-16-15-24-9-7-8-10-25(24)21-30)22-32-19-17-28(18-20-32)31(34,26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-16,21,28-29,33-34H,17-20,22-23H2
InChIKeyNHINRANFCMIKAE-UHFFFAOYSA-N
XLogP5.94
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol (CID 70688550) is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol is OC(CSc1ccc2ccccc2c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol?
The InChIKey is NHINRANFCMIKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO2S/c33-29(23-35-30-16-15-24-9-7-8-10-25(24)21-30)22-32-19-17-28(18-20-32)31(34,26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-16,21,28-29,33-34H,17-20,22-23H2.
What are the key properties of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol?
1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol has a molecular weight of 483.68 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 70688550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).