(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one

C22H21F2NO — CID 7007670

IUPAC(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
SMILESCC(C)N1CC(=Cc2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1
InChIInChI=1S/C22H21F2NO/c1-15(2)25-13-18(11-16-3-7-20(23)8-4-16)22(26)19(14-25)12-17-5-9-21(24)10-6-17/h3-12,15H,13-14H2,1-2H3/b18-11-,19-12?
InChIKeyRRHSEVXTBDLMRI-RSLCLNNDSA-N
MW353.41 g/mol
LogP4.72
Rot. Bonds3

About (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one

(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one (PubChem CID 7007670) has the molecular formula C22H21F2NO and a molecular weight of 353.41 g/mol. Its IUPAC name is (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one.

Molecular Properties

Compound Name(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
PubChem CID7007670
Molecular FormulaC22H21F2NO
Molecular Weight353.41 g/mol
Exact Mass353.16
IUPAC Name(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
SMILESCC(C)N1CC(=Cc2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1
InChIInChI=1S/C22H21F2NO/c1-15(2)25-13-18(11-16-3-7-20(23)8-4-16)22(26)19(14-25)12-17-5-9-21(24)10-6-17/h3-12,15H,13-14H2,1-2H3/b18-11-,19-12?
InChIKeyRRHSEVXTBDLMRI-RSLCLNNDSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 5018916
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
CID 3564828
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 45280989
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 169098271
(3Z,5E)-3-[(4-fluorophenyl)methylidene]-5-[(3Z)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-1-methylpiperidin-4-one
CID 17275088
(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 110540652
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
4-fluorobenzaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 142810039

Frequently Asked Questions

What is the IUPAC name of (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The IUPAC name of (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one (CID 7007670) is (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one.
What is the SMILES notation for (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The canonical SMILES for (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one is CC(C)N1CC(=Cc2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1.
What is the InChIKey of (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The InChIKey is RRHSEVXTBDLMRI-RSLCLNNDSA-N. The full InChI is InChI=1S/C22H21F2NO/c1-15(2)25-13-18(11-16-3-7-20(23)8-4-16)22(26)19(14-25)12-17-5-9-21(24)10-6-17/h3-12,15H,13-14H2,1-2H3/b18-11-,19-12?.
What are the key properties of (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one has a molecular weight of 353.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 7007670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).