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

C23H21F2N3O3 — CID 118050164

IUPACN-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
SMILESN#Cc1cc(F)c(NC(=O)C2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F
InChIInChI=1S/C23H21F2N3O3/c24-19-11-21(20(25)10-16(19)12-26)27-22(29)15-4-7-28(8-5-15)6-3-14-1-2-18-17(9-14)13-31-23(18)30/h1-2,9-11,15H,3-8,13H2,(H,27,29)
InChIKeyWGHALWWJKTXXCO-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.40
Rot. Bonds5

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

N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide (PubChem CID 118050164) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
PubChem CID118050164
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
SMILESN#Cc1cc(F)c(NC(=O)C2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F
InChIInChI=1S/C23H21F2N3O3/c24-19-11-21(20(25)10-16(19)12-26)27-22(29)15-4-7-28(8-5-15)6-3-14-1-2-18-17(9-14)13-31-23(18)30/h1-2,9-11,15H,3-8,13H2,(H,27,29)
InChIKeyWGHALWWJKTXXCO-UHFFFAOYSA-N
XLogP3.40
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
CID 71516755
N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 118050101
2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
CID 163390174
N-(5-cyano-6-methyl-2-pyridinyl)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 137440307
5-[2-[(2R)-2-methylpiperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 124673303
(3S)-N-(2-cyanophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374311
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
1-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[5-[(E)-prop-1-enyl]-1,2-dihydrophosphinolin-8-yl]piperidine-4-carboxamide
CID 143221413
5-propyl-3H-2-benzofuran-1-one
CID 123428472
N-methyl-1-[2-[1-(2-oxo-1H-indol-3-ylidene)-2,3-dihydroinden-5-yl]ethyl]piperidine-4-carboxamide
CID 76675652
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
N-(2-cyanophenyl)-1-(3-fluorobenzoyl)piperidine-4-carboxamide
CID 17223693

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide (CID 118050164) is N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide is N#Cc1cc(F)c(NC(=O)C2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F.
What is the InChIKey of N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is WGHALWWJKTXXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c24-19-11-21(20(25)10-16(19)12-26)27-22(29)15-4-7-28(8-5-15)6-3-14-1-2-18-17(9-14)13-31-23(18)30/h1-2,9-11,15H,3-8,13H2,(H,27,29).
What are the key properties of N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide?
N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 118050164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).