3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol

C15H22F3N3O2 — CID 145197588

IUPAC3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol
SMILESCCCN(c1ccc(C)nc1)C(CNCC1OC1O)C(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-3-6-21(11-5-4-10(2)20-7-11)13(15(16,17)18)9-19-8-12-14(22)23-12/h4-5,7,12-14,19,22H,3,6,8-9H2,1-2H3
InChIKeyZVDDHZPENOHMKU-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.84
Rot. Bonds8

About 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol

3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol (PubChem CID 145197588) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol.

Molecular Properties

Compound Name3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol
PubChem CID145197588
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol
SMILESCCCN(c1ccc(C)nc1)C(CNCC1OC1O)C(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-3-6-21(11-5-4-10(2)20-7-11)13(15(16,17)18)9-19-8-12-14(22)23-12/h4-5,7,12-14,19,22H,3,6,8-9H2,1-2H3
InChIKeyZVDDHZPENOHMKU-UHFFFAOYSA-N
XLogP1.84
TPSA60.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol with MolForge

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Related Compounds

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CID 135123499
CID 135123499
CID 141190550
CID 141190550
CID 143921945
CID 143921945
CID 169180366
CID 169180366
CID 169180378
CID 169180378
CID 169261503
CID 169261503
CID 169261720
CID 169261720
CID 169261775
CID 169261775

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol?
The IUPAC name of 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol (CID 145197588) is 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol.
What is the SMILES notation for 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol?
The canonical SMILES for 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol is CCCN(c1ccc(C)nc1)C(CNCC1OC1O)C(F)(F)F.
What is the InChIKey of 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol?
The InChIKey is ZVDDHZPENOHMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-3-6-21(11-5-4-10(2)20-7-11)13(15(16,17)18)9-19-8-12-14(22)23-12/h4-5,7,12-14,19,22H,3,6,8-9H2,1-2H3.
What are the key properties of 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol?
3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol has a molecular weight of 333.35 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,3,3-trifluoro-2-[(6-methyl-3-pyridinyl)-propylamino]propyl]amino]methyl]oxiran-2-ol is sourced from PubChem (CID 145197588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).