4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide

C25H22F2N4O — CID 1299535

IUPAC4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c(F)c1
InChIInChI=1S/C25H22F2N4O/c26-23-4-2-1-3-19(23)17-30-11-13-31(14-12-30)21-8-6-20(7-9-21)29-25(32)22-10-5-18(16-28)15-24(22)27/h1-10,15H,11-14,17H2,(H,29,32)
InChIKeyHNJSXCYYBSEMJI-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.41
Rot. Bonds5

About 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide

4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 1299535) has the molecular formula C25H22F2N4O and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
PubChem CID1299535
Molecular FormulaC25H22F2N4O
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c(F)c1
InChIInChI=1S/C25H22F2N4O/c26-23-4-2-1-3-19(23)17-30-11-13-31(14-12-30)21-8-6-20(7-9-21)29-25(32)22-10-5-18(16-28)15-24(22)27/h1-10,15H,11-14,17H2,(H,29,32)
InChIKeyHNJSXCYYBSEMJI-UHFFFAOYSA-N
XLogP4.41
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-cyano-2-fluorobenzamide
CID 3161433
4-cyano-2-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 675546
4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 17118267
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 650852
4-[(2-fluorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113107426
4-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 4520731
4-cyano-2-fluoro-N-[4-(2-methylpiperidin-1-yl)phenyl]benzamide
CID 2996023
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 2959437
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17318152
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2084128
2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
CID 50782033

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide (CID 1299535) is 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide is N#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c(F)c1.
What is the InChIKey of 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The InChIKey is HNJSXCYYBSEMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O/c26-23-4-2-1-3-19(23)17-30-11-13-31(14-12-30)21-8-6-20(7-9-21)29-25(32)22-10-5-18(16-28)15-24(22)27/h1-10,15H,11-14,17H2,(H,29,32).
What are the key properties of 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide has a molecular weight of 432.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 1299535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).