methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid

C23H26Cl2F3N5O5 — CID 159325593

IUPACmethyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(Cl)cc3Cl)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25Cl2N5O3.C2HF3O2/c1-13(2)18-12-27(19-11-24-17(10-25-19)20(29)31-3)6-7-28(18)21(30)26-9-14-4-5-15(22)8-16(14)23;3-2(4,5)1(6)7/h4-5,8,10-11,13,18H,6-7,9,12H2,1-3H3,(H,26,30);(H,6,7)
InChIKeyCJFRHENYTVEIPP-UHFFFAOYSA-N
MW580.39 g/mol
LogP4.26
Rot. Bonds5

About methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 159325593) has the molecular formula C23H26Cl2F3N5O5 and a molecular weight of 580.39 g/mol. Its IUPAC name is methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID159325593
Molecular FormulaC23H26Cl2F3N5O5
Molecular Weight580.39 g/mol
Exact Mass579.13
IUPAC Namemethyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(Cl)cc3Cl)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25Cl2N5O3.C2HF3O2/c1-13(2)18-12-27(19-11-24-17(10-25-19)20(29)31-3)6-7-28(18)21(30)26-9-14-4-5-15(22)8-16(14)23;3-2(4,5)1(6)7/h4-5,8,10-11,13,18H,6-7,9,12H2,1-3H3,(H,26,30);(H,6,7)
InChIKeyCJFRHENYTVEIPP-UHFFFAOYSA-N
XLogP4.26
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10112911, Example 1.2
CID 72714580
methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate
CID 58830482
Methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59690111
Methyl 5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59690159
Methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59690202
Methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59690625
ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate
CID 155113335
Methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 157212894
Methyl 5-[4-[(3-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 157494702
Methyl 5-[4-[(2-ethyl-6-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 157809075
Methyl 5-[4-[(2-chloro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 159078089
Methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 159489672

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 159325593) is methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(Cl)cc3Cl)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is CJFRHENYTVEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3.C2HF3O2/c1-13(2)18-12-27(19-11-24-17(10-25-19)20(29)31-3)6-7-28(18)21(30)26-9-14-4-5-15(22)8-16(14)23;3-2(4,5)1(6)7/h4-5,8,10-11,13,18H,6-7,9,12H2,1-3H3,(H,26,30);(H,6,7).
What are the key properties of methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 580.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159325593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).