[carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate

C15H21F3N6O2 — CID 135286428

IUPAC[carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N(OC(=O)C(F)(F)F)c1ccc(N2CCC(N(C)C)CC2)cn1
InChIInChI=1S/C15H21F3N6O2/c1-22(2)10-5-7-23(8-6-10)11-3-4-12(21-9-11)24(14(19)20)26-13(25)15(16,17)18/h3-4,9-10H,5-8H2,1-2H3,(H3,19,20)
InChIKeyDNXPBYSPOUFPCE-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.33
Rot. Bonds3

About [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate

[carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate (PubChem CID 135286428) has the molecular formula C15H21F3N6O2 and a molecular weight of 374.37 g/mol. Its IUPAC name is [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate
PubChem CID135286428
Molecular FormulaC15H21F3N6O2
Molecular Weight374.37 g/mol
Exact Mass374.17
IUPAC Name[carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N(OC(=O)C(F)(F)F)c1ccc(N2CCC(N(C)C)CC2)cn1
InChIInChI=1S/C15H21F3N6O2/c1-22(2)10-5-7-23(8-6-10)11-3-4-12(21-9-11)24(14(19)20)26-13(25)15(16,17)18/h3-4,9-10H,5-8H2,1-2H3,(H3,19,20)
InChIKeyDNXPBYSPOUFPCE-UHFFFAOYSA-N
XLogP1.33
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate (CID 135286428) is [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate is [H]/N=C(\N)N(OC(=O)C(F)(F)F)c1ccc(N2CCC(N(C)C)CC2)cn1.
What is the InChIKey of [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is DNXPBYSPOUFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6O2/c1-22(2)10-5-7-23(8-6-10)11-3-4-12(21-9-11)24(14(19)20)26-13(25)15(16,17)18/h3-4,9-10H,5-8H2,1-2H3,(H3,19,20).
What are the key properties of [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate?
[carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 374.37 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamimidoyl-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135286428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).