2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

C32H39NO4 — CID 3348

💊View drug profile → fexofenadine
IUPAC2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKeyRWTNPBWLLIMQHL-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.51
Rot. Bonds10

About 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid (PubChem CID 3348) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
PubChem CID3348
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Name2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKeyRWTNPBWLLIMQHL-UHFFFAOYSA-N
XLogP5.51
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Terfenadine
CID 5405
Fexofenadine Hydrochloride
CID 63002
Carebastine
CID 65820
Phenoperidine
CID 11226
Terfenadine, (S)-
CID 6604035
(R)-(+)-Terfenadine
CID 7048803
4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-propylphenyl)butan-1-one
CID 11641076
(RS)-Ppcc
CID 16726095
4'-tert-Butyl-4-(4-(hydroxybenzhydryl)piperidino)butyrophenone
CID 39380
4-Piperidinecarboxylic acid, 1-(3-hydroxy-3-phenylpropyl)-4-phenyl-, ethyl ester, hydrochloride (1:1)
CID 19260
1-Piperidinebutanol, 4-(hydroxydiphenylmethyl)-alpha-(4-(1-methylethyl)phenyl)-
CID 24018644
Fexofenadine N-Oxide
CID 89106375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid (CID 3348) is 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?
The InChIKey is RWTNPBWLLIMQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?
2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid has a molecular weight of 501.67 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 3348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).