3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane

C28H34F3N5O — CID 143484695

IUPAC3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane
SMILESC/C=C(\N(/N=C/CC1=CC=CN(C)C1)c1ccc(NC(=O)c2ccc(C)c(C)c2)nc1)C(F)(F)F.CC
InChIInChI=1S/C26H28F3N5O.C2H6/c1-5-23(26(27,28)29)34(31-13-12-20-7-6-14-33(4)17-20)22-10-11-24(30-16-22)32-25(35)21-9-8-18(2)19(3)15-21;1-2/h5-11,13-16H,12,17H2,1-4H3,(H,30,32,35);1-2H3/b23-5-,31-13+;
InChIKeyGNYQSGWLKDVANF-OQLGICMYSA-N
MW513.61 g/mol
LogP7.01
Rot. Bonds7

About 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane

3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane (PubChem CID 143484695) has the molecular formula C28H34F3N5O and a molecular weight of 513.61 g/mol. Its IUPAC name is 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane.

Molecular Properties

Compound Name3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane
PubChem CID143484695
Molecular FormulaC28H34F3N5O
Molecular Weight513.61 g/mol
Exact Mass513.27
IUPAC Name3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane
SMILESC/C=C(\N(/N=C/CC1=CC=CN(C)C1)c1ccc(NC(=O)c2ccc(C)c(C)c2)nc1)C(F)(F)F.CC
InChIInChI=1S/C26H28F3N5O.C2H6/c1-5-23(26(27,28)29)34(31-13-12-20-7-6-14-33(4)17-20)22-10-11-24(30-16-22)32-25(35)21-9-8-18(2)19(3)15-21;1-2/h5-11,13-16H,12,17H2,1-4H3,(H,30,32,35);1-2H3/b23-5-,31-13+;
InChIKeyGNYQSGWLKDVANF-OQLGICMYSA-N
XLogP7.01
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Netupitant
CID 6451149
N-(5-amino-2-pyridinyl)-4-trifluoromethylbenzamide
CID 24752865
4-propan-2-yl-N-pyridin-2-ylbenzamide
CID 898760
3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
CID 24812718
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
3-N-(2-aminopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823426
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
N3-(6-aminopyridin-3-yl)-N1-(3-cyclohexylpropyl)-4-methylisophthalamide
CID 44560641
3-[2-(6-acetamido-3-pyridinyl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 46911110
3-[2-[6-(cyclopropanecarbonylamino)-3-pyridinyl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 49797875

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane?
The IUPAC name of 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane (CID 143484695) is 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane.
What is the SMILES notation for 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane?
The canonical SMILES for 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane is C/C=C(\N(/N=C/CC1=CC=CN(C)C1)c1ccc(NC(=O)c2ccc(C)c(C)c2)nc1)C(F)(F)F.CC.
What is the InChIKey of 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane?
The InChIKey is GNYQSGWLKDVANF-OQLGICMYSA-N. The full InChI is InChI=1S/C26H28F3N5O.C2H6/c1-5-23(26(27,28)29)34(31-13-12-20-7-6-14-33(4)17-20)22-10-11-24(30-16-22)32-25(35)21-9-8-18(2)19(3)15-21;1-2/h5-11,13-16H,12,17H2,1-4H3,(H,30,32,35);1-2H3/b23-5-,31-13+;.
What are the key properties of 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane?
3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane has a molecular weight of 513.61 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[5-[[(E)-2-(1-methyl-2H-pyridin-3-yl)ethylideneamino]-[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-2-pyridinyl]benzamide;ethane is sourced from PubChem (CID 143484695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).