N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

C20H20F3N5O3 — CID 58269518

IUPACN-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c21-20(22,23)15-9-12(17(30)27-19(24)25)1-3-14(15)11-5-7-28(8-6-11)18(31)13-2-4-16(29)26-10-13/h1-4,9-11H,5-8H2,(H,26,29)(H4,24,25,27,30)
InChIKeyRUPPNUAUXUYUMN-UHFFFAOYSA-N
MW435.41 g/mol
LogP1.83
Rot. Bonds3

About N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269518) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269518
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c21-20(22,23)15-9-12(17(30)27-19(24)25)1-3-14(15)11-5-7-28(8-6-11)18(31)13-2-4-16(29)26-10-13/h1-4,9-11H,5-8H2,(H,26,29)(H4,24,25,27,30)
InChIKeyRUPPNUAUXUYUMN-UHFFFAOYSA-N
XLogP1.83
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 51.83
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-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269518) is N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is RUPPNUAUXUYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c21-20(22,23)15-9-12(17(30)27-19(24)25)1-3-14(15)11-5-7-28(8-6-11)18(31)13-2-4-16(29)26-10-13/h1-4,9-11H,5-8H2,(H,26,29)(H4,24,25,27,30).
What are the key properties of N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 435.41 g/mol, XLogP of 1.83, 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-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).