6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H28F6N4O5 — CID 171930530

IUPAC6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1cccc(N2CCN(C)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27F3N4O3.C2HF3O2/c1-18-6-11-23(24(34)30-20-7-9-22(10-8-20)36-26(27,28)29)25(35)33(18)17-19-4-3-5-21(16-19)32-14-12-31(2)13-15-32;3-2(4,5)1(6)7/h3-11,16H,12-15,17H2,1-2H3,(H,30,34);(H,6,7)
InChIKeyPHTJFLRZUIBTLW-UHFFFAOYSA-N
MW614.54 g/mol
LogP4.74
Rot. Bonds6

About 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171930530) has the molecular formula C28H28F6N4O5 and a molecular weight of 614.54 g/mol. Its IUPAC name is 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171930530
Molecular FormulaC28H28F6N4O5
Molecular Weight614.54 g/mol
Exact Mass614.20
IUPAC Name6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1cccc(N2CCN(C)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27F3N4O3.C2HF3O2/c1-18-6-11-23(24(34)30-20-7-9-22(10-8-20)36-26(27,28)29)25(35)33(18)17-19-4-3-5-21(16-19)32-14-12-31(2)13-15-32;3-2(4,5)1(6)7/h3-11,16H,12-15,17H2,1-2H3,(H,30,34);(H,6,7)
InChIKeyPHTJFLRZUIBTLW-UHFFFAOYSA-N
XLogP4.74
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)
CID 90000563
1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 164577935
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
2-oxo-N-pyridin-4-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 70804901
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060604
N'-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]oxamide
CID 44999026
1-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide
CID 138583118
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 171930530) is 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1cccc(N2CCN(C)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PHTJFLRZUIBTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3.C2HF3O2/c1-18-6-11-23(24(34)30-20-7-9-22(10-8-20)36-26(27,28)29)25(35)33(18)17-19-4-3-5-21(16-19)32-14-12-31(2)13-15-32;3-2(4,5)1(6)7/h3-11,16H,12-15,17H2,1-2H3,(H,30,34);(H,6,7).
What are the key properties of 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).