diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol

C29H30N2O — CID 118717676

IUPACdiphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C29H30N2O/c32-29(25-9-3-1-4-10-25,26-11-5-2-6-12-26)27-17-21-30(22-18-27)23-24-13-15-28(16-14-24)31-19-7-8-20-31/h1-16,19-20,27,32H,17-18,21-23H2
InChIKeyLHXGULVAQGYACV-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.63
Rot. Bonds6

About diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol

diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol (PubChem CID 118717676) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Namediphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol
PubChem CID118717676
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Namediphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C29H30N2O/c32-29(25-9-3-1-4-10-25,26-11-5-2-6-12-26)27-17-21-30(22-18-27)23-24-13-15-28(16-14-24)31-19-7-8-20-31/h1-16,19-20,27,32H,17-18,21-23H2
InChIKeyLHXGULVAQGYACV-UHFFFAOYSA-N
XLogP5.63
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol?
The IUPAC name of diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol (CID 118717676) is diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol.
What is the SMILES notation for diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol?
The canonical SMILES for diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol is OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol?
The InChIKey is LHXGULVAQGYACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c32-29(25-9-3-1-4-10-25,26-11-5-2-6-12-26)27-17-21-30(22-18-27)23-24-13-15-28(16-14-24)31-19-7-8-20-31/h1-16,19-20,27,32H,17-18,21-23H2.
What are the key properties of diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol?
diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol has a molecular weight of 422.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 118717676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).