3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide

C25H26ClFN3O+ — CID 2213937

IUPAC3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1Cl
InChIInChI=1S/C25H25ClFN3O/c1-18-6-7-19(16-23(18)26)25(31)28-21-8-10-22(11-9-21)30-14-12-29(13-15-30)17-20-4-2-3-5-24(20)27/h2-11,16H,12-15,17H2,1H3,(H,28,31)/p+1
InChIKeyBDDFVXJILJQYCK-UHFFFAOYSA-O
MW438.95 g/mol
LogP3.94
Rot. Bonds5

About 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide

3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide (PubChem CID 2213937) has the molecular formula C25H26ClFN3O+ and a molecular weight of 438.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide
PubChem CID2213937
Molecular FormulaC25H26ClFN3O+
Molecular Weight438.95 g/mol
Exact Mass438.17
IUPAC Name3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1Cl
InChIInChI=1S/C25H25ClFN3O/c1-18-6-7-19(16-23(18)26)25(31)28-21-8-10-22(11-9-21)30-14-12-29(13-15-30)17-20-4-2-3-5-24(20)27/h2-11,16H,12-15,17H2,1H3,(H,28,31)/p+1
InChIKeyBDDFVXJILJQYCK-UHFFFAOYSA-O
XLogP3.94
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
CID 6965904
5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide
CID 2213842
4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801028
4-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 4520731
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957323
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
CID 17111905

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide (CID 2213937) is 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide?
The InChIKey is BDDFVXJILJQYCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25ClFN3O/c1-18-6-7-19(16-23(18)26)25(31)28-21-8-10-22(11-9-21)30-14-12-29(13-15-30)17-20-4-2-3-5-24(20)27/h2-11,16H,12-15,17H2,1H3,(H,28,31)/p+1.
What are the key properties of 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide?
3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide has a molecular weight of 438.95 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 2213937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).