methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate

C23H45FN4O2 — CID 155474784

IUPACmethyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(C)CCC(C)N2CCN(C(C)C)CC2CF)CCN1C(C)C
InChIInChI=1S/C23H45FN4O2/c1-17(2)25-10-13-28(21(14-24)15-25)20(6)9-8-19(5)26-11-12-27(18(3)4)22(16-26)23(29)30-7/h17-22H,8-16H2,1-7H3
InChIKeyUHOQQLLEWHMGCB-UHFFFAOYSA-N
MW428.64 g/mol
LogP2.48
Rot. Bonds9

About methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate

methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate (PubChem CID 155474784) has the molecular formula C23H45FN4O2 and a molecular weight of 428.64 g/mol. Its IUPAC name is methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate
PubChem CID155474784
Molecular FormulaC23H45FN4O2
Molecular Weight428.64 g/mol
Exact Mass428.35
IUPAC Namemethyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(C)CCC(C)N2CCN(C(C)C)CC2CF)CCN1C(C)C
InChIInChI=1S/C23H45FN4O2/c1-17(2)25-10-13-28(21(14-24)15-25)20(6)9-8-19(5)26-11-12-27(18(3)4)22(16-26)23(29)30-7/h17-22H,8-16H2,1-7H3
InChIKeyUHOQQLLEWHMGCB-UHFFFAOYSA-N
XLogP2.48
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate?
The IUPAC name of methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate (CID 155474784) is methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate?
The canonical SMILES for methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate is COC(=O)C1CN(C(C)CCC(C)N2CCN(C(C)C)CC2CF)CCN1C(C)C.
What is the InChIKey of methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate?
The InChIKey is UHOQQLLEWHMGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45FN4O2/c1-17(2)25-10-13-28(21(14-24)15-25)20(6)9-8-19(5)26-11-12-27(18(3)4)22(16-26)23(29)30-7/h17-22H,8-16H2,1-7H3.
What are the key properties of methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate?
methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate has a molecular weight of 428.64 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-1-propan-2-ylpiperazine-2-carboxylate is sourced from PubChem (CID 155474784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).