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

C20H23F3N6O2 — CID 58269734

IUPACN-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)nn1C
InChIInChI=1S/C20H23F3N6O2/c1-11-9-16(27-28(11)2)18(31)29-7-5-12(6-8-29)14-4-3-13(17(30)26-19(24)25)10-15(14)20(21,22)23/h3-4,9-10,12H,5-8H2,1-2H3,(H4,24,25,26,30)
InChIKeyQONRMJHUJZVDMG-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.18
Rot. Bonds3

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

N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269734) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269734
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC NameN-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)nn1C
InChIInChI=1S/C20H23F3N6O2/c1-11-9-16(27-28(11)2)18(31)29-7-5-12(6-8-29)14-4-3-13(17(30)26-19(24)25)10-15(14)20(21,22)23/h3-4,9-10,12H,5-8H2,1-2H3,(H4,24,25,26,30)
InChIKeyQONRMJHUJZVDMG-UHFFFAOYSA-N
XLogP2.18
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.18
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-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269734) is N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is Cc1cc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)nn1C.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QONRMJHUJZVDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-11-9-16(27-28(11)2)18(31)29-7-5-12(6-8-29)14-4-3-13(17(30)26-19(24)25)10-15(14)20(21,22)23/h3-4,9-10,12H,5-8H2,1-2H3,(H4,24,25,26,30).
What are the key properties of N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 436.44 g/mol, XLogP of 2.18, 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-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).