N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C25H29F4N3O6 — CID 146057397

IUPACN-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28FN3O4.C2HF3O2/c1-30-20-13-18(14-21(15-20)31-2)23(29)27(16-17-3-5-19(24)6-4-17)10-7-22(28)26-11-8-25-9-12-26;3-2(4,5)1(6)7/h3-6,13-15,25H,7-12,16H2,1-2H3;(H,6,7)
InChIKeyVTHMROSURRARGR-UHFFFAOYSA-N
MW543.51 g/mol
LogP2.94
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057397) has the molecular formula C25H29F4N3O6 and a molecular weight of 543.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146057397
Molecular FormulaC25H29F4N3O6
Molecular Weight543.51 g/mol
Exact Mass543.20
IUPAC NameN-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28FN3O4.C2HF3O2/c1-30-20-13-18(14-21(15-20)31-2)23(29)27(16-17-3-5-19(24)6-4-17)10-7-22(28)26-11-8-25-9-12-26;3-2(4,5)1(6)7/h3-6,13-15,25H,7-12,16H2,1-2H3;(H,6,7)
InChIKeyVTHMROSURRARGR-UHFFFAOYSA-N
XLogP2.94
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057397) is N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VTHMROSURRARGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4.C2HF3O2/c1-30-20-13-18(14-21(15-20)31-2)23(29)27(16-17-3-5-19(24)6-4-17)10-7-22(28)26-11-8-25-9-12-26;3-2(4,5)1(6)7/h3-6,13-15,25H,7-12,16H2,1-2H3;(H,6,7).
What are the key properties of N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.51 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).