[[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate

C18H19F3N6O2 — CID 2741839

IUPAC[[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C18H19F3N6O2/c1-12(28)29-25-16(22)13-4-5-15(24-11-13)26-7-9-27(10-8-26)17-14(18(19,20)21)3-2-6-23-17/h2-6,11H,7-10H2,1H3,(H2,22,25)
InChIKeyTWGQULCZSBXUNI-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.01
Rot. Bonds4

About [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate

[[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate (PubChem CID 2741839) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate
PubChem CID2741839
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name[[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C18H19F3N6O2/c1-12(28)29-25-16(22)13-4-5-15(24-11-13)26-7-9-27(10-8-26)17-14(18(19,20)21)3-2-6-23-17/h2-6,11H,7-10H2,1H3,(H2,22,25)
InChIKeyTWGQULCZSBXUNI-UHFFFAOYSA-N
XLogP2.01
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate?
The IUPAC name of [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate (CID 2741839) is [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate.
What is the SMILES notation for [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate?
The canonical SMILES for [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate is CC(=O)ON=C(N)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1.
What is the InChIKey of [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate?
The InChIKey is TWGQULCZSBXUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c1-12(28)29-25-16(22)13-4-5-15(24-11-13)26-7-9-27(10-8-26)17-14(18(19,20)21)3-2-6-23-17/h2-6,11H,7-10H2,1H3,(H2,22,25).
What are the key properties of [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate?
[[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate has a molecular weight of 408.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]methylidene]amino] acetate is sourced from PubChem (CID 2741839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).