methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate

C24H31ClFN5O2 — CID 58830482

IUPACmethyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)cn1
InChIInChI=1S/C24H31ClFN5O2/c1-16-14-31(23-12-27-22(11-28-23)24(32)33-3)17(2)13-30(16)20-6-8-29(9-7-20)15-18-4-5-19(25)10-21(18)26/h4-5,10-12,16-17,20H,6-9,13-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyZIJLXVCOOXOPSX-DLBZAZTESA-N
MW476.00 g/mol
LogP3.62
Rot. Bonds5

About methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 58830482) has the molecular formula C24H31ClFN5O2 and a molecular weight of 476.00 g/mol. Its IUPAC name is methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID58830482
Molecular FormulaC24H31ClFN5O2
Molecular Weight476.00 g/mol
Exact Mass475.22
IUPAC Namemethyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)cn1
InChIInChI=1S/C24H31ClFN5O2/c1-16-14-31(23-12-27-22(11-28-23)24(32)33-3)17(2)13-30(16)20-6-8-29(9-7-20)15-18-4-5-19(25)10-21(18)26/h4-5,10-12,16-17,20H,6-9,13-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyZIJLXVCOOXOPSX-DLBZAZTESA-N
XLogP3.62
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate (CID 58830482) is methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)cn1.
What is the InChIKey of methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is ZIJLXVCOOXOPSX-DLBZAZTESA-N. The full InChI is InChI=1S/C24H31ClFN5O2/c1-16-14-31(23-12-27-22(11-28-23)24(32)33-3)17(2)13-30(16)20-6-8-29(9-7-20)15-18-4-5-19(25)10-21(18)26/h4-5,10-12,16-17,20H,6-9,13-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 476.00 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 58830482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).