N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide

C21H19ClF3N5O2 — CID 123326882

IUPACN-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide
SMILESC/C(N)=N\C(=O)c1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C21H19ClF3N5O2/c1-12(26)28-19(31)14-10-17(22)18(27-11-14)13-6-8-30(9-7-13)20(32)29-16-4-2-15(3-5-16)21(23,24)25/h2-6,10-11H,7-9H2,1H3,(H,29,32)(H2,26,28,31)
InChIKeyFPMCIXHMEVWHIP-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.59
Rot. Bonds3

About N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide

N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide (PubChem CID 123326882) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide
PubChem CID123326882
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC NameN-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide
SMILESC/C(N)=N\C(=O)c1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C21H19ClF3N5O2/c1-12(26)28-19(31)14-10-17(22)18(27-11-14)13-6-8-30(9-7-13)20(32)29-16-4-2-15(3-5-16)21(23,24)25/h2-6,10-11H,7-9H2,1H3,(H,29,32)(H2,26,28,31)
InChIKeyFPMCIXHMEVWHIP-UHFFFAOYSA-N
XLogP4.59
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.59
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

4-[5-(acetamidomethyl)-3-chloro-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[5-(acetamidomethyl)-3-chloro-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;methane
CID 158097435
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 160703448
4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90380957
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
CID 144813754
4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride
CID 157312273
4-[3-chloro-5-[2,3-dihydrofuran-2-yl(hydroxy)methyl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042675
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71015568
bis(4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide);4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-propan-2-yl-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-[3-methyl-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;methane
CID 157320500
4-[3-chloro-5-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90380903
4-[5-(2-hydroxyethyl)-3-methyl-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162544817
4-[3-chloro-5-[5-(1,3-dihydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123629363
N-(1-aminoethylidene)-4-(trifluoromethyl)benzamide
CID 142003582

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide (CID 123326882) is N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide is C/C(N)=N\C(=O)c1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1.
What is the InChIKey of N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide?
The InChIKey is FPMCIXHMEVWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-12(26)28-19(31)14-10-17(22)18(27-11-14)13-6-8-30(9-7-13)20(32)29-16-4-2-15(3-5-16)21(23,24)25/h2-6,10-11H,7-9H2,1H3,(H,29,32)(H2,26,28,31).
What are the key properties of N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide?
N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide has a molecular weight of 465.86 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 123326882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).