[(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate

C29H39ClFNO3 — CID 166631881

IUPAC[(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H39ClFNO3/c1-3-6-23(7-4-2)28(33)35-27(22-9-15-26(31)16-10-22)8-5-19-32-20-17-29(34,18-21-32)24-11-13-25(30)14-12-24/h9-16,23,27,34H,3-8,17-21H2,1-2H3/t27-/m1/s1
InChIKeyZMMTZQWVQFDIBG-HHHXNRCGSA-N
MW504.09 g/mol
LogP7.04
Rot. Bonds12

About [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate

[(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate (PubChem CID 166631881) has the molecular formula C29H39ClFNO3 and a molecular weight of 504.09 g/mol. Its IUPAC name is [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate.

Molecular Properties

Compound Name[(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate
PubChem CID166631881
Molecular FormulaC29H39ClFNO3
Molecular Weight504.09 g/mol
Exact Mass503.26
IUPAC Name[(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H39ClFNO3/c1-3-6-23(7-4-2)28(33)35-27(22-9-15-26(31)16-10-22)8-5-19-32-20-17-29(34,18-21-32)24-11-13-25(30)14-12-24/h9-16,23,27,34H,3-8,17-21H2,1-2H3/t27-/m1/s1
InChIKeyZMMTZQWVQFDIBG-HHHXNRCGSA-N
XLogP7.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.09
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate?
The IUPAC name of [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate (CID 166631881) is [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate.
What is the SMILES notation for [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate?
The canonical SMILES for [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate is CCCC(CCC)C(=O)O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate?
The InChIKey is ZMMTZQWVQFDIBG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H39ClFNO3/c1-3-6-23(7-4-2)28(33)35-27(22-9-15-26(31)16-10-22)8-5-19-32-20-17-29(34,18-21-32)24-11-13-25(30)14-12-24/h9-16,23,27,34H,3-8,17-21H2,1-2H3/t27-/m1/s1.
What are the key properties of [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate?
[(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate has a molecular weight of 504.09 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate is sourced from PubChem (CID 166631881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).