3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine

C19H26F3N5O — CID 44556266

IUPAC3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
SMILESCC(C)N1CC[C@H]1COc1cncc(-n2cc(CCCCC(F)(F)F)nn2)c1
InChIInChI=1S/C19H26F3N5O/c1-14(2)26-8-6-16(26)13-28-18-9-17(10-23-11-18)27-12-15(24-25-27)5-3-4-7-19(20,21)22/h9-12,14,16H,3-8,13H2,1-2H3/t16-/m0/s1
InChIKeyBJWLQMSOTLDFQH-INIZCTEOSA-N
MW397.45 g/mol
LogP3.80
Rot. Bonds9

About 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine

3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine (PubChem CID 44556266) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
PubChem CID44556266
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
SMILESCC(C)N1CC[C@H]1COc1cncc(-n2cc(CCCCC(F)(F)F)nn2)c1
InChIInChI=1S/C19H26F3N5O/c1-14(2)26-8-6-16(26)13-28-18-9-17(10-23-11-18)27-12-15(24-25-27)5-3-4-7-19(20,21)22/h9-12,14,16H,3-8,13H2,1-2H3/t16-/m0/s1
InChIKeyBJWLQMSOTLDFQH-INIZCTEOSA-N
XLogP3.80
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The IUPAC name of 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine (CID 44556266) is 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The canonical SMILES for 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine is CC(C)N1CC[C@H]1COc1cncc(-n2cc(CCCCC(F)(F)F)nn2)c1.
What is the InChIKey of 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The InChIKey is BJWLQMSOTLDFQH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-14(2)26-8-6-16(26)13-28-18-9-17(10-23-11-18)27-12-15(24-25-27)5-3-4-7-19(20,21)22/h9-12,14,16H,3-8,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine has a molecular weight of 397.45 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine is sourced from PubChem (CID 44556266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).