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

C24H26F3N7O2 — CID 90646873

IUPAC(E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3nnc(C4CCC4)o3)CC2)n1
InChIInChI=1S/C24H26F3N7O2/c1-15-28-32-34(31-15)14-19-13-20(24(25,26)27)7-5-16(19)6-8-21(35)33-11-9-18(10-12-33)23-30-29-22(36-23)17-3-2-4-17/h5-8,13,17-18H,2-4,9-12,14H2,1H3/b8-6+
InChIKeyYMTTVJOITCNFMG-SOFGYWHQSA-N
MW501.51 g/mol
LogP4.12
Rot. Bonds6

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

(E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 90646873) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID90646873
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name(E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3nnc(C4CCC4)o3)CC2)n1
InChIInChI=1S/C24H26F3N7O2/c1-15-28-32-34(31-15)14-19-13-20(24(25,26)27)7-5-16(19)6-8-21(35)33-11-9-18(10-12-33)23-30-29-22(36-23)17-3-2-4-17/h5-8,13,17-18H,2-4,9-12,14H2,1H3/b8-6+
InChIKeyYMTTVJOITCNFMG-SOFGYWHQSA-N
XLogP4.12
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 90646873) is (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3nnc(C4CCC4)o3)CC2)n1.
What is the InChIKey of (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is YMTTVJOITCNFMG-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-15-28-32-34(31-15)14-19-13-20(24(25,26)27)7-5-16(19)6-8-21(35)33-11-9-18(10-12-33)23-30-29-22(36-23)17-3-2-4-17/h5-8,13,17-18H,2-4,9-12,14H2,1H3/b8-6+.
What are the key properties of (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 501.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90646873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).