2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide

C24H22Cl2FN3O — CID 3971845

IUPAC2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H22Cl2FN3O/c25-18-5-10-22(26)21(15-18)24(31)28-19-6-8-20(9-7-19)30-13-11-29(12-14-30)16-17-3-1-2-4-23(17)27/h1-10,15H,11-14,16H2,(H,28,31)
InChIKeyXHFSRUSVDWRSBX-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.71
Rot. Bonds5

About 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide

2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 3971845) has the molecular formula C24H22Cl2FN3O and a molecular weight of 458.36 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
PubChem CID3971845
Molecular FormulaC24H22Cl2FN3O
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H22Cl2FN3O/c25-18-5-10-22(26)21(15-18)24(31)28-19-6-8-20(9-7-19)30-13-11-29(12-14-30)16-17-3-1-2-4-23(17)27/h1-10,15H,11-14,16H2,(H,28,31)
InChIKeyXHFSRUSVDWRSBX-UHFFFAOYSA-N
XLogP5.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 4520731
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318173
4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 1299535
2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 4237560
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2084128
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 650852
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17318152
3,6-dichloro-N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 5026183
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
CID 37251039
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505
4-[(2-fluorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113107426

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide (CID 3971845) is 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The InChIKey is XHFSRUSVDWRSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O/c25-18-5-10-22(26)21(15-18)24(31)28-19-6-8-20(9-7-19)30-13-11-29(12-14-30)16-17-3-1-2-4-23(17)27/h1-10,15H,11-14,16H2,(H,28,31).
What are the key properties of 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide has a molecular weight of 458.36 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 3971845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).