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

C24H23F3N6O2 — CID 58269539

IUPACN-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N6O2/c25-24(26,27)20-13-17(21(34)31-23(28)29)3-6-19(20)15-7-10-32(11-8-15)22(35)16-1-4-18(5-2-16)33-12-9-30-14-33/h1-6,9,12-15H,7-8,10-11H2,(H4,28,29,31,34)
InChIKeyHNLFHGQATJIWEA-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.32
Rot. Bonds4

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

N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269539) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269539
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC NameN-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N6O2/c25-24(26,27)20-13-17(21(34)31-23(28)29)3-6-19(20)15-7-10-32(11-8-15)22(35)16-1-4-18(5-2-16)33-12-9-30-14-33/h1-6,9,12-15H,7-8,10-11H2,(H4,28,29,31,34)
InChIKeyHNLFHGQATJIWEA-UHFFFAOYSA-N
XLogP3.32
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.32
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-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269539) is N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is HNLFHGQATJIWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c25-24(26,27)20-13-17(21(34)31-23(28)29)3-6-19(20)15-7-10-32(11-8-15)22(35)16-1-4-18(5-2-16)33-12-9-30-14-33/h1-6,9,12-15H,7-8,10-11H2,(H4,28,29,31,34).
What are the key properties of N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 484.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).