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

C19H19F6N5O — CID 90645661

IUPAC(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCCCC2C(F)(F)F)n1
InChIInChI=1S/C19H19F6N5O/c1-12-26-28-30(27-12)11-14-10-15(18(20,21)22)7-5-13(14)6-8-17(31)29-9-3-2-4-16(29)19(23,24)25/h5-8,10,16H,2-4,9,11H2,1H3/b8-6+
InChIKeyGEXXWBQMXZYPKK-SOFGYWHQSA-N
MW447.38 g/mol
LogP4.01
Rot. Bonds4

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

(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 90645661) has the molecular formula C19H19F6N5O and a molecular weight of 447.38 g/mol. Its IUPAC name is (E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID90645661
Molecular FormulaC19H19F6N5O
Molecular Weight447.38 g/mol
Exact Mass447.15
IUPAC Name(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCCCC2C(F)(F)F)n1
InChIInChI=1S/C19H19F6N5O/c1-12-26-28-30(27-12)11-14-10-15(18(20,21)22)7-5-13(14)6-8-17(31)29-9-3-2-4-16(29)19(23,24)25/h5-8,10,16H,2-4,9,11H2,1H3/b8-6+
InChIKeyGEXXWBQMXZYPKK-SOFGYWHQSA-N
XLogP4.01
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (CID 90645661) is (E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCCCC2C(F)(F)F)n1.
What is the InChIKey of (E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GEXXWBQMXZYPKK-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19F6N5O/c1-12-26-28-30(27-12)11-14-10-15(18(20,21)22)7-5-13(14)6-8-17(31)29-9-3-2-4-16(29)19(23,24)25/h5-8,10,16H,2-4,9,11H2,1H3/b8-6+.
What are the key properties of (E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 447.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90645661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).