(Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine

C21H35F2N4P — CID 146182585

IUPAC(Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine
SMILESC=NC/C(C(=C)CC)=C(/CN1CCCC(F)(CF)C1C)NC/C=N/C=C\CP
InChIInChI=1S/C21H35F2N4P/c1-5-17(2)19(14-24-4)20(26-11-10-25-9-7-13-28)15-27-12-6-8-21(23,16-22)18(27)3/h7,9-10,18,26H,2,4-6,8,11-16,28H2,1,3H3/b9-7-,20-19+,25-10+
InChIKeyNAOQMBBIBSDXPL-QRQVWBRTSA-N
MW412.51 g/mol
LogP4.12
Rot. Bonds12

About (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine

(Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine (PubChem CID 146182585) has the molecular formula C21H35F2N4P and a molecular weight of 412.51 g/mol. Its IUPAC name is (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine.

Molecular Properties

Compound Name(Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine
PubChem CID146182585
Molecular FormulaC21H35F2N4P
Molecular Weight412.51 g/mol
Exact Mass412.26
IUPAC Name(Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine
SMILESC=NC/C(C(=C)CC)=C(/CN1CCCC(F)(CF)C1C)NC/C=N/C=C\CP
InChIInChI=1S/C21H35F2N4P/c1-5-17(2)19(14-24-4)20(26-11-10-25-9-7-13-28)15-27-12-6-8-21(23,16-22)18(27)3/h7,9-10,18,26H,2,4-6,8,11-16,28H2,1,3H3/b9-7-,20-19+,25-10+
InChIKeyNAOQMBBIBSDXPL-QRQVWBRTSA-N
XLogP4.12
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine?
The IUPAC name of (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine (CID 146182585) is (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine.
What is the SMILES notation for (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine?
The canonical SMILES for (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine is C=NC/C(C(=C)CC)=C(/CN1CCCC(F)(CF)C1C)NC/C=N/C=C\CP.
What is the InChIKey of (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine?
The InChIKey is NAOQMBBIBSDXPL-QRQVWBRTSA-N. The full InChI is InChI=1S/C21H35F2N4P/c1-5-17(2)19(14-24-4)20(26-11-10-25-9-7-13-28)15-27-12-6-8-21(23,16-22)18(27)3/h7,9-10,18,26H,2,4-6,8,11-16,28H2,1,3H3/b9-7-,20-19+,25-10+.
What are the key properties of (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine?
(Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine has a molecular weight of 412.51 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-fluoro-3-(fluoromethyl)-2-methylpiperidin-1-yl]-4-methylidene-3-[(methylideneamino)methyl]-N-[2-[(Z)-3-phosphanylprop-1-enyl]iminoethyl]hex-2-en-2-amine is sourced from PubChem (CID 146182585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).