1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine

C25H47FN4 — CID 134202225

IUPAC1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine
SMILESCC1CC1CN1CCN(C(C)(C)CCC(C)(C)N2CCN(C3CC(F)C3)CC2)CC1
InChIInChI=1S/C25H47FN4/c1-20-16-21(20)19-27-8-12-29(13-9-27)24(2,3)6-7-25(4,5)30-14-10-28(11-15-30)23-17-22(26)18-23/h20-23H,6-19H2,1-5H3
InChIKeyOHEYMSSMVRUJPJ-UHFFFAOYSA-N
MW422.68 g/mol
LogP3.72
Rot. Bonds8

About 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine

1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine (PubChem CID 134202225) has the molecular formula C25H47FN4 and a molecular weight of 422.68 g/mol. Its IUPAC name is 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine.

Molecular Properties

Compound Name1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine
PubChem CID134202225
Molecular FormulaC25H47FN4
Molecular Weight422.68 g/mol
Exact Mass422.38
IUPAC Name1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine
SMILESCC1CC1CN1CCN(C(C)(C)CCC(C)(C)N2CCN(C3CC(F)C3)CC2)CC1
InChIInChI=1S/C25H47FN4/c1-20-16-21(20)19-27-8-12-29(13-9-27)24(2,3)6-7-25(4,5)30-14-10-28(11-15-30)23-17-22(26)18-23/h20-23H,6-19H2,1-5H3
InChIKeyOHEYMSSMVRUJPJ-UHFFFAOYSA-N
XLogP3.72
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine?
The IUPAC name of 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine (CID 134202225) is 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine.
What is the SMILES notation for 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine?
The canonical SMILES for 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine is CC1CC1CN1CCN(C(C)(C)CCC(C)(C)N2CCN(C3CC(F)C3)CC2)CC1.
What is the InChIKey of 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine?
The InChIKey is OHEYMSSMVRUJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47FN4/c1-20-16-21(20)19-27-8-12-29(13-9-27)24(2,3)6-7-25(4,5)30-14-10-28(11-15-30)23-17-22(26)18-23/h20-23H,6-19H2,1-5H3.
What are the key properties of 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine?
1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine has a molecular weight of 422.68 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-5-[4-[(2-methylcyclopropyl)methyl]piperazin-1-yl]hexan-2-yl]-4-(3-fluorocyclobutyl)piperazine is sourced from PubChem (CID 134202225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).