1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea

C32H40ClN3O3 — CID 10995218

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40ClN3O3/c33-29-15-13-28(14-16-29)32(39)18-22-36(23-19-32)21-7-17-31(26-9-3-1-4-10-26,27-11-5-2-6-12-27)25-35-30(38)34-20-8-24-37/h1-6,9-16,37,39H,7-8,17-25H2,(H2,34,35,38)
InChIKeySBNGTUNIBSXQPH-UHFFFAOYSA-N
MW550.14 g/mol
LogP5.07
Rot. Bonds12

About 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea (PubChem CID 10995218) has the molecular formula C32H40ClN3O3 and a molecular weight of 550.14 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea
PubChem CID10995218
Molecular FormulaC32H40ClN3O3
Molecular Weight550.14 g/mol
Exact Mass549.28
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40ClN3O3/c33-29-15-13-28(14-16-29)32(39)18-22-36(23-19-32)21-7-17-31(26-9-3-1-4-10-26,27-11-5-2-6-12-27)25-35-30(38)34-20-8-24-37/h1-6,9-16,37,39H,7-8,17-25H2,(H2,34,35,38)
InChIKeySBNGTUNIBSXQPH-UHFFFAOYSA-N
XLogP5.07
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.14
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea (CID 10995218) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea is O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea?
The InChIKey is SBNGTUNIBSXQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O3/c33-29-15-13-28(14-16-29)32(39)18-22-36(23-19-32)21-7-17-31(26-9-3-1-4-10-26,27-11-5-2-6-12-27)25-35-30(38)34-20-8-24-37/h1-6,9-16,37,39H,7-8,17-25H2,(H2,34,35,38).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea has a molecular weight of 550.14 g/mol, XLogP of 5.07, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 10995218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).