4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

C21H21F3N4O2 — CID 58269513

IUPAC4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H4,25,26,27,29)
InChIKeyQSBOEASQKPQRPF-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.14
Rot. Bonds3

About 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269513) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269513
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H4,25,26,27,29)
InChIKeyQSBOEASQKPQRPF-UHFFFAOYSA-N
XLogP3.14
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269513) is 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is QSBOEASQKPQRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H4,25,26,27,29).
What are the key properties of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 418.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).