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

C18H19F4N5O — CID 90646976

IUPAC(E)-1-(3-fluoropiperidin-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)N2CCCC(F)C2)n1
InChIInChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+
InChIKeyPNXIVNVXQLXRHT-FNORWQNLSA-N
MW397.38 g/mol
LogP3.02
Rot. Bonds4

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

(E)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 90646976) has the molecular formula C18H19F4N5O and a molecular weight of 397.38 g/mol. Its IUPAC name is (E)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID90646976
Molecular FormulaC18H19F4N5O
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name(E)-1-(3-fluoropiperidin-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)N2CCCC(F)C2)n1
InChIInChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+
InChIKeyPNXIVNVXQLXRHT-FNORWQNLSA-N
XLogP3.02
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.02
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)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 90646976) is (E)-1-(3-fluoropiperidin-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-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-fluoropiperidin-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)N2CCCC(F)C2)n1.
What is the InChIKey of (E)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is PNXIVNVXQLXRHT-FNORWQNLSA-N. The full InChI is InChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+.
What are the key properties of (E)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 397.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-fluoropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90646976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).