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

C23H27ClF3N5O5 — CID 157212894

IUPACmethyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)cc3C)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26ClN5O3.C2HF3O2/c1-13(2)18-12-26(19-11-23-17(10-24-19)20(28)30-4)7-8-27(18)21(29)25-16-6-5-15(22)9-14(16)3;3-2(4,5)1(6)7/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,29);(H,6,7)
InChIKeyUCJBGGLPHCHEPB-UHFFFAOYSA-N
MW545.95 g/mol
LogP4.24
Rot. Bonds4

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

methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 157212894) has the molecular formula C23H27ClF3N5O5 and a molecular weight of 545.95 g/mol. Its IUPAC name is methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID157212894
Molecular FormulaC23H27ClF3N5O5
Molecular Weight545.95 g/mol
Exact Mass545.17
IUPAC Namemethyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)cc3C)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26ClN5O3.C2HF3O2/c1-13(2)18-12-26(19-11-23-17(10-24-19)20(28)30-4)7-8-27(18)21(29)25-16-6-5-15(22)9-14(16)3;3-2(4,5)1(6)7/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,29);(H,6,7)
InChIKeyUCJBGGLPHCHEPB-UHFFFAOYSA-N
XLogP4.24
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.95
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10112911, Example 1.2
CID 72714580
[1-[4-Chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 45854063
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
Methyl 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
CID 59708541
Methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
CID 59708574
Methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
CID 90125271
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 157212894) is methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)cc3C)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UCJBGGLPHCHEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3.C2HF3O2/c1-13(2)18-12-26(19-11-23-17(10-24-19)20(28)30-4)7-8-27(18)21(29)25-16-6-5-15(22)9-14(16)3;3-2(4,5)1(6)7/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,29);(H,6,7).
What are the key properties of methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 545.95 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(4-chloro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157212894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).