N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

C23H25F3N4O4 — CID 58269536

IUPACN-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(OC)c(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C23H25F3N4O4/c1-33-15-4-6-19(34-2)17(12-15)21(32)30-9-7-13(8-10-30)16-5-3-14(20(31)29-22(27)28)11-18(16)23(24,25)26/h3-6,11-13H,7-10H2,1-2H3,(H4,27,28,29,31)
InChIKeyVLPXMSUSAAEHEA-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.16
Rot. Bonds5

About N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269536) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269536
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC NameN-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(OC)c(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C23H25F3N4O4/c1-33-15-4-6-19(34-2)17(12-15)21(32)30-9-7-13(8-10-30)16-5-3-14(20(31)29-22(27)28)11-18(16)23(24,25)26/h3-6,11-13H,7-10H2,1-2H3,(H4,27,28,29,31)
InChIKeyVLPXMSUSAAEHEA-UHFFFAOYSA-N
XLogP3.16
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-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 N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269536) is N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is COc1ccc(OC)c(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is VLPXMSUSAAEHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-33-15-4-6-19(34-2)17(12-15)21(32)30-9-7-13(8-10-30)16-5-3-14(20(31)29-22(27)28)11-18(16)23(24,25)26/h3-6,11-13H,7-10H2,1-2H3,(H4,27,28,29,31).
What are the key properties of N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 478.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).