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

C19H21F3N6O2 — CID 58269663

IUPACN-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCn1cncc1C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H21F3N6O2/c1-27-10-25-9-15(27)17(30)28-6-4-11(5-7-28)13-3-2-12(16(29)26-18(23)24)8-14(13)19(20,21)22/h2-3,8-11H,4-7H2,1H3,(H4,23,24,26,29)
InChIKeyUEDSNYYBBFEFCG-UHFFFAOYSA-N
MW422.41 g/mol
LogP1.87
Rot. Bonds3

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

N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269663) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269663
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCn1cncc1C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H21F3N6O2/c1-27-10-25-9-15(27)17(30)28-6-4-11(5-7-28)13-3-2-12(16(29)26-18(23)24)8-14(13)19(20,21)22/h2-3,8-11H,4-7H2,1H3,(H4,23,24,26,29)
InChIKeyUEDSNYYBBFEFCG-UHFFFAOYSA-N
XLogP1.87
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 51.87
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269663) is N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is Cn1cncc1C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is UEDSNYYBBFEFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-27-10-25-9-15(27)17(30)28-6-4-11(5-7-28)13-3-2-12(16(29)26-18(23)24)8-14(13)19(20,21)22/h2-3,8-11H,4-7H2,1H3,(H4,23,24,26,29).
What are the key properties of N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 422.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).