N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H30F3N7 — CID 109378854

About N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378854) has the molecular formula C18H30F3N7 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• PubChem CID: 109378854
• Molecular Formula: C18H30F3N7
• Molecular Weight: 401.48 g/mol
• Exact Mass: 401.25
• IUPAC Name: N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• SMILES: Cc1nnc(C/N=C(/NC2CCCC2)N2CCN(C(C)C(F)(F)F)CC2)n1C
• InChI: InChI=1S/C18H30F3N7/c1-13(18(19,20)21)27-8-10-28(11-9-27)17(23-15-6-4-5-7-15)22-12-16-25-24-14(2)26(16)3/h13,15H,4-12H2,1-3H3,(H,22,23)
• InChIKey: XVTBNIPJGXEECQ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The IUPAC name of N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378854) is N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

What is the SMILES notation for N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The canonical SMILES for N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is Cc1nnc(C/N=C(/NC2CCCC2)N2CCN(C(C)C(F)(F)F)CC2)n1C.

What is the InChIKey of N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The InChIKey is XVTBNIPJGXEECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N7/c1-13(18(19,20)21)27-8-10-28(11-9-27)17(23-15-6-4-5-7-15)22-12-16-25-24-14(2)26(16)3/h13,15H,4-12H2,1-3H3,(H,22,23).

What are the key properties of N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 401.48 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).