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

C36H37ClF3N3O2 — CID 10985078

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H37ClF3N3O2/c37-31-16-12-29(13-17-31)35(45)21-24-43(25-22-35)23-7-20-34(27-8-3-1-4-9-27,28-10-5-2-6-11-28)26-41-33(44)42-32-18-14-30(15-19-32)36(38,39)40/h1-6,8-19,45H,7,20-26H2,(H2,41,42,44)
InChIKeyDVTKMMOXUSPMJV-UHFFFAOYSA-N
MW636.16 g/mol
LogP8.23
Rot. Bonds10

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 10985078) has the molecular formula C36H37ClF3N3O2 and a molecular weight of 636.16 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID10985078
Molecular FormulaC36H37ClF3N3O2
Molecular Weight636.16 g/mol
Exact Mass635.25
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H37ClF3N3O2/c37-31-16-12-29(13-17-31)35(45)21-24-43(25-22-35)23-7-20-34(27-8-3-1-4-9-27,28-10-5-2-6-11-28)26-41-33(44)42-32-18-14-30(15-19-32)36(38,39)40/h1-6,8-19,45H,7,20-26H2,(H2,41,42,44)
InChIKeyDVTKMMOXUSPMJV-UHFFFAOYSA-N
XLogP8.23
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.16
LogP ≤ 58.23
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-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 10985078) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DVTKMMOXUSPMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF3N3O2/c37-31-16-12-29(13-17-31)35(45)21-24-43(25-22-35)23-7-20-34(27-8-3-1-4-9-27,28-10-5-2-6-11-28)26-41-33(44)42-32-18-14-30(15-19-32)36(38,39)40/h1-6,8-19,45H,7,20-26H2,(H2,41,42,44).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 636.16 g/mol, XLogP of 8.23, 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10985078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).