3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol

C18H18F3N5O2 — CID 118443718

IUPAC3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol
SMILESCC(C)C(O)(Cn1cnnn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C18H18F3N5O2/c1-12(2)17(27,10-26-11-23-24-25-26)16-8-5-14(9-22-16)13-3-6-15(7-4-13)28-18(19,20)21/h3-9,11-12,27H,10H2,1-2H3
InChIKeyXJMVJEWVPCDYIG-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.18
Rot. Bonds6

About 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol

3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol (PubChem CID 118443718) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol
PubChem CID118443718
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol
SMILESCC(C)C(O)(Cn1cnnn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C18H18F3N5O2/c1-12(2)17(27,10-26-11-23-24-25-26)16-8-5-14(9-22-16)13-3-6-15(7-4-13)28-18(19,20)21/h3-9,11-12,27H,10H2,1-2H3
InChIKeyXJMVJEWVPCDYIG-UHFFFAOYSA-N
XLogP3.18
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol?
The IUPAC name of 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol (CID 118443718) is 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol.
What is the SMILES notation for 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol?
The canonical SMILES for 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol is CC(C)C(O)(Cn1cnnn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol?
The InChIKey is XJMVJEWVPCDYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-12(2)17(27,10-26-11-23-24-25-26)16-8-5-14(9-22-16)13-3-6-15(7-4-13)28-18(19,20)21/h3-9,11-12,27H,10H2,1-2H3.
What are the key properties of 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol?
3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol has a molecular weight of 393.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol is sourced from PubChem (CID 118443718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).