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

C36H46ClN3O2 — CID 11124782

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea
SMILESO=C(NCC1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H46ClN3O2/c37-33-19-17-32(18-20-33)36(42)22-25-40(26-23-36)24-10-21-35(30-13-6-2-7-14-30,31-15-8-3-9-16-31)28-39-34(41)38-27-29-11-4-1-5-12-29/h2-3,6-9,13-20,29,42H,1,4-5,10-12,21-28H2,(H2,38,39,41)
InChIKeyJQAMPRHNZFBEDN-UHFFFAOYSA-N
MW588.24 g/mol
LogP7.27
Rot. Bonds11

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea (PubChem CID 11124782) has the molecular formula C36H46ClN3O2 and a molecular weight of 588.24 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea
PubChem CID11124782
Molecular FormulaC36H46ClN3O2
Molecular Weight588.24 g/mol
Exact Mass587.33
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea
SMILESO=C(NCC1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H46ClN3O2/c37-33-19-17-32(18-20-33)36(42)22-25-40(26-23-36)24-10-21-35(30-13-6-2-7-14-30,31-15-8-3-9-16-31)28-39-34(41)38-27-29-11-4-1-5-12-29/h2-3,6-9,13-20,29,42H,1,4-5,10-12,21-28H2,(H2,38,39,41)
InChIKeyJQAMPRHNZFBEDN-UHFFFAOYSA-N
XLogP7.27
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.24
LogP ≤ 57.27
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-(cyclohexylmethyl)urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea (CID 11124782) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea is O=C(NCC1CCCCC1)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-(cyclohexylmethyl)urea?
The InChIKey is JQAMPRHNZFBEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClN3O2/c37-33-19-17-32(18-20-33)36(42)22-25-40(26-23-36)24-10-21-35(30-13-6-2-7-14-30,31-15-8-3-9-16-31)28-39-34(41)38-27-29-11-4-1-5-12-29/h2-3,6-9,13-20,29,42H,1,4-5,10-12,21-28H2,(H2,38,39,41).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(cyclohexylmethyl)urea has a molecular weight of 588.24 g/mol, XLogP of 7.27, 11 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-(cyclohexylmethyl)urea is sourced from PubChem (CID 11124782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).