(E)-3-[4,5-difluoro-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

C21H23F2N7O2 — CID 90646206

IUPAC(E)-3-[4,5-difluoro-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)c(F)cc2/C=C/C(=O)N2CCC(Cc3nnc(C)o3)CC2)n1
InChIInChI=1S/C21H23F2N7O2/c1-13-24-28-30(27-13)12-17-11-19(23)18(22)10-16(17)3-4-21(31)29-7-5-15(6-8-29)9-20-26-25-14(2)32-20/h3-4,10-11,15H,5-9,12H2,1-2H3/b4-3+
InChIKeyPKHXRWSQZIMACF-ONEGZZNKSA-N
MW443.46 g/mol
LogP2.49
Rot. Bonds6

About (E)-3-[4,5-difluoro-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-[4,5-difluoro-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 90646206) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is (E)-3-[4,5-difluoro-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-[4,5-difluoro-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 CID90646206
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name(E)-3-[4,5-difluoro-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)c(F)cc2/C=C/C(=O)N2CCC(Cc3nnc(C)o3)CC2)n1
InChIInChI=1S/C21H23F2N7O2/c1-13-24-28-30(27-13)12-17-11-19(23)18(22)10-16(17)3-4-21(31)29-7-5-15(6-8-29)9-20-26-25-14(2)32-20/h3-4,10-11,15H,5-9,12H2,1-2H3/b4-3+
InChIKeyPKHXRWSQZIMACF-ONEGZZNKSA-N
XLogP2.49
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[4,5-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,5-difluoro-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-[4,5-difluoro-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 90646206) is (E)-3-[4,5-difluoro-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-[4,5-difluoro-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-[4,5-difluoro-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)c(F)cc2/C=C/C(=O)N2CCC(Cc3nnc(C)o3)CC2)n1.
What is the InChIKey of (E)-3-[4,5-difluoro-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 PKHXRWSQZIMACF-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-13-24-28-30(27-13)12-17-11-19(23)18(22)10-16(17)3-4-21(31)29-7-5-15(6-8-29)9-20-26-25-14(2)32-20/h3-4,10-11,15H,5-9,12H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[4,5-difluoro-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-[4,5-difluoro-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 443.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,5-difluoro-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 90646206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).