N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide

C24H24FN3O3 — CID 118049944

IUPACN-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
SMILESCc1c(CCN2CCC(C(=O)Nc3ccc(C#N)c(F)c3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H24FN3O3/c1-15-16(3-5-20-21(15)14-31-24(20)30)6-9-28-10-7-17(8-11-28)23(29)27-19-4-2-18(13-26)22(25)12-19/h2-5,12,17H,6-11,14H2,1H3,(H,27,29)
InChIKeyHURRCXNNGKBDEF-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.57
Rot. Bonds5

About N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide

N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide (PubChem CID 118049944) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
PubChem CID118049944
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC NameN-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
SMILESCc1c(CCN2CCC(C(=O)Nc3ccc(C#N)c(F)c3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H24FN3O3/c1-15-16(3-5-20-21(15)14-31-24(20)30)6-9-28-10-7-17(8-11-28)23(29)27-19-4-2-18(13-26)22(25)12-19/h2-5,12,17H,6-11,14H2,1H3,(H,27,29)
InChIKeyHURRCXNNGKBDEF-UHFFFAOYSA-N
XLogP3.57
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide (CID 118049944) is N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide is Cc1c(CCN2CCC(C(=O)Nc3ccc(C#N)c(F)c3)CC2)ccc2c1COC2=O.
What is the InChIKey of N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is HURRCXNNGKBDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-15-16(3-5-20-21(15)14-31-24(20)30)6-9-28-10-7-17(8-11-28)23(29)27-19-4-2-18(13-26)22(25)12-19/h2-5,12,17H,6-11,14H2,1H3,(H,27,29).
What are the key properties of N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-3-fluorophenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 118049944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).