N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

C20H20F3N5O2 — CID 58269670

IUPACN-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)15-11-13(17(29)27-19(24)25)4-5-14(15)12-6-9-28(10-7-12)18(30)16-3-1-2-8-26-16/h1-5,8,11-12H,6-7,9-10H2,(H4,24,25,27,29)
InChIKeyDFXNQXMRQVGHED-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.53
Rot. Bonds3

About N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269670) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269670
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)15-11-13(17(29)27-19(24)25)4-5-14(15)12-6-9-28(10-7-12)18(30)16-3-1-2-8-26-16/h1-5,8,11-12H,6-7,9-10H2,(H4,24,25,27,29)
InChIKeyDFXNQXMRQVGHED-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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Related Compounds

Lgh-447
CID 44814409
Tak-637
CID 9894349
(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
Piberaline
CID 65975
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
Sabiporide
CID 9868115
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10053205
N-methyl-5-(2-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)ethynyl)picolinamide
CID 11669282
7-(3,5-Bis-trifluoromethyl-benzyl)-5-P-tolyl-8,9,10,11-tetrahydro-7H-1,7,11A-triaza-cycloocta[B]naphthalene-6,12-dione (atropisomeric mix)
CID 9855000
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 9871891
2-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-4alpha-methyl-12-(4-methylphenyl)-8-aza[1,4]diazepino[1,2-b]isoquinoline-1,7-dione
CID 10144275
7-Methyl-8-oxo-5-phenyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 10369373

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269670) is N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is DFXNQXMRQVGHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)15-11-13(17(29)27-19(24)25)4-5-14(15)12-6-9-28(10-7-12)18(30)16-3-1-2-8-26-16/h1-5,8,11-12H,6-7,9-10H2,(H4,24,25,27,29).
What are the key properties of N-(diaminomethylidene)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(pyridine-2-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-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).