3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide

C23H28FN3O2 — CID 108961688

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
SMILESCc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O2/c1-17-6-4-5-7-18(17)16-25-21(28)23(2,3)22(29)27-14-12-26(13-15-27)20-10-8-19(24)9-11-20/h4-11H,12-16H2,1-3H3,(H,25,28)
InChIKeyFTHJTGJXRAYBDG-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.13
Rot. Bonds5

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide

3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide (PubChem CID 108961688) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
PubChem CID108961688
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
SMILESCc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O2/c1-17-6-4-5-7-18(17)16-25-21(28)23(2,3)22(29)27-14-12-26(13-15-27)20-10-8-19(24)9-11-20/h4-11H,12-16H2,1-3H3,(H,25,28)
InChIKeyFTHJTGJXRAYBDG-UHFFFAOYSA-N
XLogP3.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108961716
3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108960856
2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108961700
4-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106761
N-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108964923
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-propan-2-ylpropanamide
CID 108957222
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108962413
3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108962428
2,2-dimethyl-3-oxo-3-(4-phenylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 108963654
N-[(2-methylphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974926
N-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109019204
2-(2-ethyl-6-methylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 56503227

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide (CID 108961688) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide is Cc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide?
The InChIKey is FTHJTGJXRAYBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-17-6-4-5-7-18(17)16-25-21(28)23(2,3)22(29)27-14-12-26(13-15-27)20-10-8-19(24)9-11-20/h4-11H,12-16H2,1-3H3,(H,25,28).
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide?
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide has a molecular weight of 397.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 108961688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).