N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C21H37F3N6O — CID 109376061

IUPACN-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCN(C(=O)C2CCCC2)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H37F3N6O/c1-17(21(22,23)24)28-13-15-30(16-14-28)20(25-2)26-7-8-27-9-11-29(12-10-27)19(31)18-5-3-4-6-18/h17-18H,3-16H2,1-2H3,(H,25,26)
InChIKeyBIUAGUPUUPXKKU-UHFFFAOYSA-N
MW446.56 g/mol
LogP1.46
Rot. Bonds5

About N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376061) has the molecular formula C21H37F3N6O and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376061
Molecular FormulaC21H37F3N6O
Molecular Weight446.56 g/mol
Exact Mass446.30
IUPAC NameN-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCN(C(=O)C2CCCC2)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H37F3N6O/c1-17(21(22,23)24)28-13-15-30(16-14-28)20(25-2)26-7-8-27-9-11-29(12-10-27)19(31)18-5-3-4-6-18/h17-18H,3-16H2,1-2H3,(H,25,26)
InChIKeyBIUAGUPUUPXKKU-UHFFFAOYSA-N
XLogP1.46
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376061) is N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCN1CCN(C(=O)C2CCCC2)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is BIUAGUPUUPXKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3N6O/c1-17(21(22,23)24)28-13-15-30(16-14-28)20(25-2)26-7-8-27-9-11-29(12-10-27)19(31)18-5-3-4-6-18/h17-18H,3-16H2,1-2H3,(H,25,26).
What are the key properties of N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 446.56 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).