2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol

C23H26F3N5O2 — CID 171752999

IUPAC2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCn1cnnc1CC1(c2cccc(NCc3ncc(C(C)(C)O)cc3C(F)(F)F)c2)COC1
InChIInChI=1S/C23H26F3N5O2/c1-21(2,32)16-8-18(23(24,25)26)19(28-10-16)11-27-17-6-4-5-15(7-17)22(12-33-13-22)9-20-30-29-14-31(20)3/h4-8,10,14,27,32H,9,11-13H2,1-3H3
InChIKeyVDBDXFQAUQGZMO-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.58
Rot. Bonds7

About 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol

2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol (PubChem CID 171752999) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol
PubChem CID171752999
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCn1cnnc1CC1(c2cccc(NCc3ncc(C(C)(C)O)cc3C(F)(F)F)c2)COC1
InChIInChI=1S/C23H26F3N5O2/c1-21(2,32)16-8-18(23(24,25)26)19(28-10-16)11-27-17-6-4-5-15(7-17)22(12-33-13-22)9-20-30-29-14-31(20)3/h4-8,10,14,27,32H,9,11-13H2,1-3H3
InChIKeyVDBDXFQAUQGZMO-UHFFFAOYSA-N
XLogP3.58
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol (CID 171752999) is 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol is Cn1cnnc1CC1(c2cccc(NCc3ncc(C(C)(C)O)cc3C(F)(F)F)c2)COC1.
What is the InChIKey of 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The InChIKey is VDBDXFQAUQGZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-21(2,32)16-8-18(23(24,25)26)19(28-10-16)11-27-17-6-4-5-15(7-17)22(12-33-13-22)9-20-30-29-14-31(20)3/h4-8,10,14,27,32H,9,11-13H2,1-3H3.
What are the key properties of 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol has a molecular weight of 461.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 171752999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).