4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

C21H20ClF3N4O2 — CID 58269664

IUPAC4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N4O2/c22-15-3-1-2-14(10-15)19(31)29-8-6-12(7-9-29)16-5-4-13(18(30)28-20(26)27)11-17(16)21(23,24)25/h1-5,10-12H,6-9H2,(H4,26,27,28,30)
InChIKeyOIIDAVBPZCMTMO-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.79
Rot. Bonds3

About 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269664) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269664
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N4O2/c22-15-3-1-2-14(10-15)19(31)29-8-6-12(7-9-29)16-5-4-13(18(30)28-20(26)27)11-17(16)21(23,24)25/h1-5,10-12H,6-9H2,(H4,26,27,28,30)
InChIKeyOIIDAVBPZCMTMO-UHFFFAOYSA-N
XLogP3.79
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 53.79
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'}

Analyze 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269664) is 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is OIIDAVBPZCMTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c22-15-3-1-2-14(10-15)19(31)29-8-6-12(7-9-29)16-5-4-13(18(30)28-20(26)27)11-17(16)21(23,24)25/h1-5,10-12H,6-9H2,(H4,26,27,28,30).
What are the key properties of 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 452.86 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).