3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)

C27H33F6N5O5 — CID 175769618

IUPAC3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(N2CCNCC2)ccc1NC(=O)c1ccc(N2CCNCC2)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N5O.2C2HF3O2/c1-17-16-20(27-11-7-24-8-12-27)4-5-21(17)26-23(29)19-3-6-22(18(2)15-19)28-13-9-25-10-14-28;2*3-2(4,5)1(6)7/h3-6,15-16,24-25H,7-14H2,1-2H3,(H,26,29);2*(H,6,7)
InChIKeyHGYDMBYLUGKQBO-UHFFFAOYSA-N
MW621.58 g/mol
LogP3.64
Rot. Bonds4

About 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)

3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175769618) has the molecular formula C27H33F6N5O5 and a molecular weight of 621.58 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175769618
Molecular FormulaC27H33F6N5O5
Molecular Weight621.58 g/mol
Exact Mass621.24
IUPAC Name3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(N2CCNCC2)ccc1NC(=O)c1ccc(N2CCNCC2)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N5O.2C2HF3O2/c1-17-16-20(27-11-7-24-8-12-27)4-5-21(17)26-23(29)19-3-6-22(18(2)15-19)28-13-9-25-10-14-28;2*3-2(4,5)1(6)7/h3-6,15-16,24-25H,7-14H2,1-2H3,(H,26,29);2*(H,6,7)
InChIKeyHGYDMBYLUGKQBO-UHFFFAOYSA-N
XLogP3.64
TPSA134.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.58
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(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

Related Compounds

N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769591
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
3-methyl-4-piperazin-1-yl-N-propylbenzamide
CID 28749402
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
5-formyl-N-(2-methyl-4-piperazin-1-ylphenyl)thiophene-2-carboxamide
CID 143413657
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 11714689
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
3-methoxy-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42039924
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid) (CID 175769618) is 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(N2CCNCC2)ccc1NC(=O)c1ccc(N2CCNCC2)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HGYDMBYLUGKQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.2C2HF3O2/c1-17-16-20(27-11-7-24-8-12-27)4-5-21(17)26-23(29)19-3-6-22(18(2)15-19)28-13-9-25-10-14-28;2*3-2(4,5)1(6)7/h3-6,15-16,24-25H,7-14H2,1-2H3,(H,26,29);2*(H,6,7).
What are the key properties of 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)?
3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 621.58 g/mol, XLogP of 3.64, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175769618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).