[4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate

C23H26ClFN6O3 — CID 130429153

IUPAC[4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate
SMILESCOc1cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)ccc1OC(=O)N1CCN(C)CC1C
InChIInChI=1S/C23H26ClFN6O3/c1-14-13-30(2)9-10-31(14)23(32)34-19-8-7-15(11-20(19)33-3)21-27-22(29-28-21)26-12-16-17(24)5-4-6-18(16)25/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyMZKJFPKNSHBCDP-UHFFFAOYSA-N
MW488.95 g/mol
LogP4.02
Rot. Bonds6

About [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate

[4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate (PubChem CID 130429153) has the molecular formula C23H26ClFN6O3 and a molecular weight of 488.95 g/mol. Its IUPAC name is [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate
PubChem CID130429153
Molecular FormulaC23H26ClFN6O3
Molecular Weight488.95 g/mol
Exact Mass488.17
IUPAC Name[4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate
SMILESCOc1cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)ccc1OC(=O)N1CCN(C)CC1C
InChIInChI=1S/C23H26ClFN6O3/c1-14-13-30(2)9-10-31(14)23(32)34-19-8-7-15(11-20(19)33-3)21-27-22(29-28-21)26-12-16-17(24)5-4-6-18(16)25/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyMZKJFPKNSHBCDP-UHFFFAOYSA-N
XLogP4.02
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate?
The IUPAC name of [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate (CID 130429153) is [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate is COc1cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)ccc1OC(=O)N1CCN(C)CC1C.
What is the InChIKey of [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate?
The InChIKey is MZKJFPKNSHBCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O3/c1-14-13-30(2)9-10-31(14)23(32)34-19-8-7-15(11-20(19)33-3)21-27-22(29-28-21)26-12-16-17(24)5-4-6-18(16)25/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate?
[4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate has a molecular weight of 488.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl] 2,4-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 130429153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).