3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine

C20H28F3N5O — CID 44556207

IUPAC3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine
SMILESCN1CC[C@H]1COc1cncc(-n2cc(C(C)(C)CCCCC(F)(F)F)nn2)c1
InChIInChI=1S/C20H28F3N5O/c1-19(2,7-4-5-8-20(21,22)23)18-13-28(26-25-18)16-10-17(12-24-11-16)29-14-15-6-9-27(15)3/h10-13,15H,4-9,14H2,1-3H3/t15-/m0/s1
InChIKeyLPRGUELNDXLUBC-HNNXBMFYSA-N
MW411.47 g/mol
LogP4.15
Rot. Bonds9

About 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine

3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine (PubChem CID 44556207) has the molecular formula C20H28F3N5O and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine
PubChem CID44556207
Molecular FormulaC20H28F3N5O
Molecular Weight411.47 g/mol
Exact Mass411.22
IUPAC Name3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine
SMILESCN1CC[C@H]1COc1cncc(-n2cc(C(C)(C)CCCCC(F)(F)F)nn2)c1
InChIInChI=1S/C20H28F3N5O/c1-19(2,7-4-5-8-20(21,22)23)18-13-28(26-25-18)16-10-17(12-24-11-16)29-14-15-6-9-27(15)3/h10-13,15H,4-9,14H2,1-3H3/t15-/m0/s1
InChIKeyLPRGUELNDXLUBC-HNNXBMFYSA-N
XLogP4.15
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.15
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-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine?
The IUPAC name of 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine (CID 44556207) is 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine?
The canonical SMILES for 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine is CN1CC[C@H]1COc1cncc(-n2cc(C(C)(C)CCCCC(F)(F)F)nn2)c1.
What is the InChIKey of 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine?
The InChIKey is LPRGUELNDXLUBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28F3N5O/c1-19(2,7-4-5-8-20(21,22)23)18-13-28(26-25-18)16-10-17(12-24-11-16)29-14-15-6-9-27(15)3/h10-13,15H,4-9,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine?
3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine has a molecular weight of 411.47 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine is sourced from PubChem (CID 44556207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).