5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine

C12H18F3N5 — CID 137277066

IUPAC5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine
SMILESC/C(=N\C1CCNCC1)c1[nH]c(CC(F)(F)F)nc1N
InChIInChI=1S/C12H18F3N5/c1-7(18-8-2-4-17-5-3-8)10-11(16)20-9(19-10)6-12(13,14)15/h8,17H,2-6,16H2,1H3,(H,19,20)/b18-7+
InChIKeyTVFNDADTDQFTCR-CNHKJKLMSA-N
MW289.31 g/mol
LogP1.66
Rot. Bonds3

About 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine

5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine (PubChem CID 137277066) has the molecular formula C12H18F3N5 and a molecular weight of 289.31 g/mol. Its IUPAC name is 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine.

Molecular Properties

Compound Name5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine
PubChem CID137277066
Molecular FormulaC12H18F3N5
Molecular Weight289.31 g/mol
Exact Mass289.15
IUPAC Name5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine
SMILESC/C(=N\C1CCNCC1)c1[nH]c(CC(F)(F)F)nc1N
InChIInChI=1S/C12H18F3N5/c1-7(18-8-2-4-17-5-3-8)10-11(16)20-9(19-10)6-12(13,14)15/h8,17H,2-6,16H2,1H3,(H,19,20)/b18-7+
InChIKeyTVFNDADTDQFTCR-CNHKJKLMSA-N
XLogP1.66
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine?
The IUPAC name of 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine (CID 137277066) is 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine.
What is the SMILES notation for 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine?
The canonical SMILES for 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine is C/C(=N\C1CCNCC1)c1[nH]c(CC(F)(F)F)nc1N.
What is the InChIKey of 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine?
The InChIKey is TVFNDADTDQFTCR-CNHKJKLMSA-N. The full InChI is InChI=1S/C12H18F3N5/c1-7(18-8-2-4-17-5-3-8)10-11(16)20-9(19-10)6-12(13,14)15/h8,17H,2-6,16H2,1H3,(H,19,20)/b18-7+.
What are the key properties of 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine?
5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine has a molecular weight of 289.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(C-methyl-N-piperidin-4-ylcarbonimidoyl)-2-(2,2,2-trifluoroethyl)-1H-imidazol-4-amine is sourced from PubChem (CID 137277066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).