4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine

C20H26F3N5O — CID 90646775

IUPAC4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine
SMILESCOCC1CCN(C/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1
InChIInChI=1S/C20H26F3N5O/c1-15-24-26-28(25-15)13-18-12-19(20(21,22)23)6-5-17(18)4-3-9-27-10-7-16(8-11-27)14-29-2/h3-6,12,16H,7-11,13-14H2,1-2H3/b4-3+
InChIKeyINSOLFBLNUAORP-ONEGZZNKSA-N
MW409.46 g/mol
LogP3.42
Rot. Bonds7

About 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine

4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine (PubChem CID 90646775) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine.

Molecular Properties

Compound Name4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine
PubChem CID90646775
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC Name4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine
SMILESCOCC1CCN(C/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1
InChIInChI=1S/C20H26F3N5O/c1-15-24-26-28(25-15)13-18-12-19(20(21,22)23)6-5-17(18)4-3-9-27-10-7-16(8-11-27)14-29-2/h3-6,12,16H,7-11,13-14H2,1-2H3/b4-3+
InChIKeyINSOLFBLNUAORP-ONEGZZNKSA-N
XLogP3.42
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine?
The IUPAC name of 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine (CID 90646775) is 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine.
What is the SMILES notation for 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine?
The canonical SMILES for 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine is COCC1CCN(C/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1.
What is the InChIKey of 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine?
The InChIKey is INSOLFBLNUAORP-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-15-24-26-28(25-15)13-18-12-19(20(21,22)23)6-5-17(18)4-3-9-27-10-7-16(8-11-27)14-29-2/h3-6,12,16H,7-11,13-14H2,1-2H3/b4-3+.
What are the key properties of 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine?
4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine has a molecular weight of 409.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enyl]piperidine is sourced from PubChem (CID 90646775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).