N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane

C33H42F3N5O2 — CID 177353326

IUPACN,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane
SMILESC=C(/C=C(\C)CN1CC=C(c2ccc(C(=O)N(C)C)cc2C(F)(F)F)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC
InChIInChI=1S/C31H36F3N5O2.C2H6/c1-21(17-22(2)28(9-13-35-3)39-16-12-25(36-4)19-29(39)40)20-38-14-10-23(11-15-38)26-8-7-24(30(41)37(5)6)18-27(26)31(32,33)34;1-2/h7-10,12-13,16-19,36H,2,11,14-15,20H2,1,3-6H3;1-2H3/b21-17+,28-9+,35-13+;
InChIKeyTZSWRHHEVZCLIG-MUCBXSGBSA-N
MW597.73 g/mol
LogP6.47
Rot. Bonds9

About N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane

N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane (PubChem CID 177353326) has the molecular formula C33H42F3N5O2 and a molecular weight of 597.73 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane
PubChem CID177353326
Molecular FormulaC33H42F3N5O2
Molecular Weight597.73 g/mol
Exact Mass597.33
IUPAC NameN,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane
SMILESC=C(/C=C(\C)CN1CC=C(c2ccc(C(=O)N(C)C)cc2C(F)(F)F)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC
InChIInChI=1S/C31H36F3N5O2.C2H6/c1-21(17-22(2)28(9-13-35-3)39-16-12-25(36-4)19-29(39)40)20-38-14-10-23(11-15-38)26-8-7-24(30(41)37(5)6)18-27(26)31(32,33)34;1-2/h7-10,12-13,16-19,36H,2,11,14-15,20H2,1,3-6H3;1-2H3/b21-17+,28-9+,35-13+;
InChIKeyTZSWRHHEVZCLIG-MUCBXSGBSA-N
XLogP6.47
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353472
N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide
CID 177356299
N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide
CID 177354078
4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide
CID 177354182
3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353133
N,N-dimethyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177300731
4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane
CID 177353752
N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353877
N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353521
4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane
CID 177353959
N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177356436
tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301130

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane?
The IUPAC name of N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane (CID 177353326) is N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane.
What is the SMILES notation for N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane?
The canonical SMILES for N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane is C=C(/C=C(\C)CN1CC=C(c2ccc(C(=O)N(C)C)cc2C(F)(F)F)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC.
What is the InChIKey of N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane?
The InChIKey is TZSWRHHEVZCLIG-MUCBXSGBSA-N. The full InChI is InChI=1S/C31H36F3N5O2.C2H6/c1-21(17-22(2)28(9-13-35-3)39-16-12-25(36-4)19-29(39)40)20-38-14-10-23(11-15-38)26-8-7-24(30(41)37(5)6)18-27(26)31(32,33)34;1-2/h7-10,12-13,16-19,36H,2,11,14-15,20H2,1,3-6H3;1-2H3/b21-17+,28-9+,35-13+;.
What are the key properties of N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane?
N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane has a molecular weight of 597.73 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane is sourced from PubChem (CID 177353326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).