N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide

C27H33FN4O — CID 129105373

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide
SMILESN#Cc1cc(F)cc(N2CCC(C(=O)NCCC3CCN(Cc4ccccc4)CC3)CC2)c1
InChIInChI=1S/C27H33FN4O/c28-25-16-23(19-29)17-26(18-25)32-14-9-24(10-15-32)27(33)30-11-6-21-7-12-31(13-8-21)20-22-4-2-1-3-5-22/h1-5,16-18,21,24H,6-15,20H2,(H,30,33)
InChIKeyLKBMSBYSFMYIDW-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.33
Rot. Bonds7

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide (PubChem CID 129105373) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide
PubChem CID129105373
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide
SMILESN#Cc1cc(F)cc(N2CCC(C(=O)NCCC3CCN(Cc4ccccc4)CC3)CC2)c1
InChIInChI=1S/C27H33FN4O/c28-25-16-23(19-29)17-26(18-25)32-14-9-24(10-15-32)27(33)30-11-6-21-7-12-31(13-8-21)20-22-4-2-1-3-5-22/h1-5,16-18,21,24H,6-15,20H2,(H,30,33)
InChIKeyLKBMSBYSFMYIDW-UHFFFAOYSA-N
XLogP4.33
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide (CID 129105373) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide is N#Cc1cc(F)cc(N2CCC(C(=O)NCCC3CCN(Cc4ccccc4)CC3)CC2)c1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is LKBMSBYSFMYIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O/c28-25-16-23(19-29)17-26(18-25)32-14-9-24(10-15-32)27(33)30-11-6-21-7-12-31(13-8-21)20-22-4-2-1-3-5-22/h1-5,16-18,21,24H,6-15,20H2,(H,30,33).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-(3-cyano-5-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 129105373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).