N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide

C29H30BrFN2O2 — CID 23600921

IUPACN-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide
SMILESO=C(CCc1ccc(F)cc1)N1CCC(C(=O)NCCc2ccc(Br)cc2)(c2ccccc2)CC1
InChIInChI=1S/C29H30BrFN2O2/c30-25-11-6-23(7-12-25)16-19-32-28(35)29(24-4-2-1-3-5-24)17-20-33(21-18-29)27(34)15-10-22-8-13-26(31)14-9-22/h1-9,11-14H,10,15-21H2,(H,32,35)
InChIKeyIVWCJKOKHOJHPC-UHFFFAOYSA-N
MW537.47 g/mol
LogP5.44
Rot. Bonds8

About N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide

N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 23600921) has the molecular formula C29H30BrFN2O2 and a molecular weight of 537.47 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide
PubChem CID23600921
Molecular FormulaC29H30BrFN2O2
Molecular Weight537.47 g/mol
Exact Mass536.15
IUPAC NameN-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide
SMILESO=C(CCc1ccc(F)cc1)N1CCC(C(=O)NCCc2ccc(Br)cc2)(c2ccccc2)CC1
InChIInChI=1S/C29H30BrFN2O2/c30-25-11-6-23(7-12-25)16-19-32-28(35)29(24-4-2-1-3-5-24)17-20-33(21-18-29)27(34)15-10-22-8-13-26(31)14-9-22/h1-9,11-14H,10,15-21H2,(H,32,35)
InChIKeyIVWCJKOKHOJHPC-UHFFFAOYSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide (CID 23600921) is N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide is O=C(CCc1ccc(F)cc1)N1CCC(C(=O)NCCc2ccc(Br)cc2)(c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is IVWCJKOKHOJHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFN2O2/c30-25-11-6-23(7-12-25)16-19-32-28(35)29(24-4-2-1-3-5-24)17-20-33(21-18-29)27(34)15-10-22-8-13-26(31)14-9-22/h1-9,11-14H,10,15-21H2,(H,32,35).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide?
N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 537.47 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 23600921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).