1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C23H20F3N5O3 — CID 121368291

IUPAC1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C23H20F3N5O3/c1-14-12-15(17-6-4-9-21(27-17)23(24,25)26)10-11-19(14)34-13-16-18(7-5-8-20(16)33-3)31-22(32)30(2)28-29-31/h4-12H,13H2,1-3H3
InChIKeyJHBYMQAJPXIGBV-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121368291) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID121368291
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C23H20F3N5O3/c1-14-12-15(17-6-4-9-21(27-17)23(24,25)26)10-11-19(14)34-13-16-18(7-5-8-20(16)33-3)31-22(32)30(2)28-29-31/h4-12H,13H2,1-3H3
InChIKeyJHBYMQAJPXIGBV-UHFFFAOYSA-N
XLogP3.94
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 121368291) is 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cccc(C(F)(F)F)n2)cc1C.
What is the InChIKey of 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is JHBYMQAJPXIGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-14-12-15(17-6-4-9-21(27-17)23(24,25)26)10-11-19(14)34-13-16-18(7-5-8-20(16)33-3)31-22(32)30(2)28-29-31/h4-12H,13H2,1-3H3.
What are the key properties of 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 471.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121368291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).