N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

C19H21F3N6O2 — CID 67152706

IUPACN-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cnc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)[nH]1
InChIInChI=1S/C19H21F3N6O2/c1-10-9-25-15(26-10)17(30)28-6-4-11(5-7-28)13-3-2-12(16(29)27-18(23)24)8-14(13)19(20,21)22/h2-3,8-9,11H,4-7H2,1H3,(H,25,26)(H4,23,24,27,29)
InChIKeyYTWFIPLENPEECQ-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.17
Rot. Bonds3

About N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 67152706) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID67152706
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cnc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)[nH]1
InChIInChI=1S/C19H21F3N6O2/c1-10-9-25-15(26-10)17(30)28-6-4-11(5-7-28)13-3-2-12(16(29)27-18(23)24)8-14(13)19(20,21)22/h2-3,8-9,11H,4-7H2,1H3,(H,25,26)(H4,23,24,27,29)
InChIKeyYTWFIPLENPEECQ-UHFFFAOYSA-N
XLogP2.17
TPSA130.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)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-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 67152706) is N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is Cc1cnc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)[nH]1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YTWFIPLENPEECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-10-9-25-15(26-10)17(30)28-6-4-11(5-7-28)13-3-2-12(16(29)27-18(23)24)8-14(13)19(20,21)22/h2-3,8-9,11H,4-7H2,1H3,(H,25,26)(H4,23,24,27,29).
What are the key properties of N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 422.41 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67152706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).