[bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate

C21H22F2N2O2 — CID 2800153

IUPAC[bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate
SMILESCC1CCN(CC(=O)ON=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F2N2O2/c1-15-10-12-25(13-11-15)14-20(26)27-24-21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,15H,10-14H2,1H3
InChIKeyDHCVZOFOLOAZJO-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.99
Rot. Bonds5

About [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate

[bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate (PubChem CID 2800153) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate.

Molecular Properties

Compound Name[bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate
PubChem CID2800153
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate
SMILESCC1CCN(CC(=O)ON=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F2N2O2/c1-15-10-12-25(13-11-15)14-20(26)27-24-21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,15H,10-14H2,1H3
InChIKeyDHCVZOFOLOAZJO-UHFFFAOYSA-N
XLogP3.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate?
The IUPAC name of [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate (CID 2800153) is [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate.
What is the SMILES notation for [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate?
The canonical SMILES for [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate is CC1CCN(CC(=O)ON=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate?
The InChIKey is DHCVZOFOLOAZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-15-10-12-25(13-11-15)14-20(26)27-24-21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,15H,10-14H2,1H3.
What are the key properties of [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate?
[bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate has a molecular weight of 372.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate is sourced from PubChem (CID 2800153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).