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

C41H49ClN4O2 — CID 10974378

IUPAC1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H49ClN4O2/c42-37-19-17-36(18-20-37)41(48)24-29-45(30-25-41)26-10-23-40(34-13-6-2-7-14-34,35-15-8-3-9-16-35)32-43-39(47)44-38-21-27-46(28-22-38)31-33-11-4-1-5-12-33/h1-9,11-20,38,48H,10,21-32H2,(H2,43,44,47)
InChIKeyLLJUTRQUTPARKU-UHFFFAOYSA-N
MW665.32 g/mol
LogP7.35
Rot. Bonds12

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

1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea (PubChem CID 10974378) has the molecular formula C41H49ClN4O2 and a molecular weight of 665.32 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
PubChem CID10974378
Molecular FormulaC41H49ClN4O2
Molecular Weight665.32 g/mol
Exact Mass664.35
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H49ClN4O2/c42-37-19-17-36(18-20-37)41(48)24-29-45(30-25-41)26-10-23-40(34-13-6-2-7-14-34,35-15-8-3-9-16-35)32-43-39(47)44-38-21-27-46(28-22-38)31-33-11-4-1-5-12-33/h1-9,11-20,38,48H,10,21-32H2,(H2,43,44,47)
InChIKeyLLJUTRQUTPARKU-UHFFFAOYSA-N
XLogP7.35
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.32
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea (CID 10974378) is 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The InChIKey is LLJUTRQUTPARKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClN4O2/c42-37-19-17-36(18-20-37)41(48)24-29-45(30-25-41)26-10-23-40(34-13-6-2-7-14-34,35-15-8-3-9-16-35)32-43-39(47)44-38-21-27-46(28-22-38)31-33-11-4-1-5-12-33/h1-9,11-20,38,48H,10,21-32H2,(H2,43,44,47).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea has a molecular weight of 665.32 g/mol, XLogP of 7.35, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea is sourced from PubChem (CID 10974378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).