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

C20H20F3N5O2 — CID 58269625

IUPACN-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccnc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)16-10-13(17(29)27-19(24)25)3-4-15(16)12-5-8-28(9-6-12)18(30)14-2-1-7-26-11-14/h1-4,7,10-12H,5-6,8-9H2,(H4,24,25,27,29)
InChIKeyGQLSQBMTTDVNKW-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.53
Rot. Bonds3

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

N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269625) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269625
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccnc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)16-10-13(17(29)27-19(24)25)3-4-15(16)12-5-8-28(9-6-12)18(30)14-2-1-7-26-11-14/h1-4,7,10-12H,5-6,8-9H2,(H4,24,25,27,29)
InChIKeyGQLSQBMTTDVNKW-UHFFFAOYSA-N
XLogP2.53
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
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-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269625) is N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccnc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is GQLSQBMTTDVNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)16-10-13(17(29)27-19(24)25)3-4-15(16)12-5-8-28(9-6-12)18(30)14-2-1-7-26-11-14/h1-4,7,10-12H,5-6,8-9H2,(H4,24,25,27,29).
What are the key properties of N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 419.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).