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

C35H38ClN3O2 — CID 11060814

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C35H38ClN3O2/c36-31-19-17-30(18-20-31)35(41)22-25-39(26-23-35)24-10-21-34(28-11-4-1-5-12-28,29-13-6-2-7-14-29)27-37-33(40)38-32-15-8-3-9-16-32/h1-9,11-20,41H,10,21-27H2,(H2,37,38,40)
InChIKeyYWPRMGZYWMCDAA-UHFFFAOYSA-N
MW568.16 g/mol
LogP7.21
Rot. Bonds10

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea (PubChem CID 11060814) has the molecular formula C35H38ClN3O2 and a molecular weight of 568.16 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea
PubChem CID11060814
Molecular FormulaC35H38ClN3O2
Molecular Weight568.16 g/mol
Exact Mass567.27
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C35H38ClN3O2/c36-31-19-17-30(18-20-31)35(41)22-25-39(26-23-35)24-10-21-34(28-11-4-1-5-12-28,29-13-6-2-7-14-29)27-37-33(40)38-32-15-8-3-9-16-32/h1-9,11-20,41H,10,21-27H2,(H2,37,38,40)
InChIKeyYWPRMGZYWMCDAA-UHFFFAOYSA-N
XLogP7.21
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.16
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-phenylurea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea (CID 11060814) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea?
The InChIKey is YWPRMGZYWMCDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O2/c36-31-19-17-30(18-20-31)35(41)22-25-39(26-23-35)24-10-21-34(28-11-4-1-5-12-28,29-13-6-2-7-14-29)27-37-33(40)38-32-15-8-3-9-16-32/h1-9,11-20,41H,10,21-27H2,(H2,37,38,40).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-phenylurea has a molecular weight of 568.16 g/mol, XLogP of 7.21, 10 rotatable bonds, 3 hydrogen bond donors, and 3 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-phenylurea is sourced from PubChem (CID 11060814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).