(Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine

C23H39F2N2OP — CID 144807396

IUPAC(Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine
SMILESC=C/C=C(\C=C/C(C)CC(F)(F)P)C(=O)N1CCCCC1.CC1CCN(C)CC1
InChIInChI=1S/C16H24F2NOP.C7H15N/c1-3-7-14(9-8-13(2)12-16(17,18)21)15(20)19-10-5-4-6-11-19;1-7-3-5-8(2)6-4-7/h3,7-9,13H,1,4-6,10-12,21H2,2H3;7H,3-6H2,1-2H3/b9-8-,14-7+;
InChIKeyOVKYAFGLUHJGSX-BVWQAOHPSA-N
MW428.55 g/mol
LogP5.51
Rot. Bonds6

About (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine

(Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine (PubChem CID 144807396) has the molecular formula C23H39F2N2OP and a molecular weight of 428.55 g/mol. Its IUPAC name is (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine.

Molecular Properties

Compound Name(Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine
PubChem CID144807396
Molecular FormulaC23H39F2N2OP
Molecular Weight428.55 g/mol
Exact Mass428.28
IUPAC Name(Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine
SMILESC=C/C=C(\C=C/C(C)CC(F)(F)P)C(=O)N1CCCCC1.CC1CCN(C)CC1
InChIInChI=1S/C16H24F2NOP.C7H15N/c1-3-7-14(9-8-13(2)12-16(17,18)21)15(20)19-10-5-4-6-11-19;1-7-3-5-8(2)6-4-7/h3,7-9,13H,1,4-6,10-12,21H2,2H3;7H,3-6H2,1-2H3/b9-8-,14-7+;
InChIKeyOVKYAFGLUHJGSX-BVWQAOHPSA-N
XLogP5.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine?
The IUPAC name of (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine (CID 144807396) is (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine.
What is the SMILES notation for (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine?
The canonical SMILES for (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine is C=C/C=C(\C=C/C(C)CC(F)(F)P)C(=O)N1CCCCC1.CC1CCN(C)CC1.
What is the InChIKey of (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine?
The InChIKey is OVKYAFGLUHJGSX-BVWQAOHPSA-N. The full InChI is InChI=1S/C16H24F2NOP.C7H15N/c1-3-7-14(9-8-13(2)12-16(17,18)21)15(20)19-10-5-4-6-11-19;1-7-3-5-8(2)6-4-7/h3,7-9,13H,1,4-6,10-12,21H2,2H3;7H,3-6H2,1-2H3/b9-8-,14-7+;.
What are the key properties of (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine?
(Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine has a molecular weight of 428.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-7,7-difluoro-5-methyl-7-phosphanyl-1-piperidin-1-yl-2-prop-2-enylidenehept-3-en-1-one;1,4-dimethylpiperidine is sourced from PubChem (CID 144807396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).