(E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one

C21H24FN7O2 — CID 90646205

IUPAC(E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(F)ccc2/C=C/C(=O)N2CCC(Cc3nnc(C)o3)CC2)n1
InChIInChI=1S/C21H24FN7O2/c1-14-23-27-29(26-14)13-18-12-19(22)5-3-17(18)4-6-21(30)28-9-7-16(8-10-28)11-20-25-24-15(2)31-20/h3-6,12,16H,7-11,13H2,1-2H3/b6-4+
InChIKeyJXZYAGDXFILOOO-GQCTYLIASA-N
MW425.47 g/mol
LogP2.35
Rot. Bonds6

About (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 90646205) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID90646205
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name(E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(F)ccc2/C=C/C(=O)N2CCC(Cc3nnc(C)o3)CC2)n1
InChIInChI=1S/C21H24FN7O2/c1-14-23-27-29(26-14)13-18-12-19(22)5-3-17(18)4-6-21(30)28-9-7-16(8-10-28)11-20-25-24-15(2)31-20/h3-6,12,16H,7-11,13H2,1-2H3/b6-4+
InChIKeyJXZYAGDXFILOOO-GQCTYLIASA-N
XLogP2.35
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 90646205) is (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(F)ccc2/C=C/C(=O)N2CCC(Cc3nnc(C)o3)CC2)n1.
What is the InChIKey of (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JXZYAGDXFILOOO-GQCTYLIASA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-14-23-27-29(26-14)13-18-12-19(22)5-3-17(18)4-6-21(30)28-9-7-16(8-10-28)11-20-25-24-15(2)31-20/h3-6,12,16H,7-11,13H2,1-2H3/b6-4+.
What are the key properties of (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 425.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-fluoro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90646205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).