N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide

C18H17F3N6O2 — CID 58269722

IUPACN-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2=CCN(C(=O)c3cnc[nH]3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)13-7-11(15(28)26-17(22)23)1-2-12(13)10-3-5-27(6-4-10)16(29)14-8-24-9-25-14/h1-3,7-9H,4-6H2,(H,24,25)(H4,22,23,26,28)
InChIKeyBRXDNJCHMXOOQT-UHFFFAOYSA-N
MW406.37 g/mol
LogP1.77
Rot. Bonds3

About N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269722) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269722
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2=CCN(C(=O)c3cnc[nH]3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)13-7-11(15(28)26-17(22)23)1-2-12(13)10-3-5-27(6-4-10)16(29)14-8-24-9-25-14/h1-3,7-9H,4-6H2,(H,24,25)(H4,22,23,26,28)
InChIKeyBRXDNJCHMXOOQT-UHFFFAOYSA-N
XLogP1.77
TPSA130.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 51.77
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269722) is N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2=CCN(C(=O)c3cnc[nH]3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BRXDNJCHMXOOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-18(20,21)13-7-11(15(28)26-17(22)23)1-2-12(13)10-3-5-27(6-4-10)16(29)14-8-24-9-25-14/h1-3,7-9H,4-6H2,(H,24,25)(H4,22,23,26,28).
What are the key properties of N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 406.37 g/mol, XLogP of 1.77, 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-(1H-imidazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).