3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C23H19F3N4O — CID 118013024

IUPAC3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=C/C=N/C=C(/C#Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1C)NC=C
InChIInChI=1S/C23H19F3N4O/c1-4-11-27-15-20(28-5-2)9-8-17-13-18(7-6-16(17)3)22(31)30-21-14-19(10-12-29-21)23(24,25)26/h4-7,10-15,28H,1-2H2,3H3,(H,29,30,31)/b20-15-,27-11+
InChIKeyRHYFDTXPLNUPLB-AJFWORDESA-N
MW424.43 g/mol
LogP4.84
Rot. Bonds6

About 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118013024) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118013024
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=C/C=N/C=C(/C#Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1C)NC=C
InChIInChI=1S/C23H19F3N4O/c1-4-11-27-15-20(28-5-2)9-8-17-13-18(7-6-16(17)3)22(31)30-21-14-19(10-12-29-21)23(24,25)26/h4-7,10-15,28H,1-2H2,3H3,(H,29,30,31)/b20-15-,27-11+
InChIKeyRHYFDTXPLNUPLB-AJFWORDESA-N
XLogP4.84
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide 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

3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate
CID 151029746
4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135125639
[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
CID 155003739
3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826897
4-bromo-3-(1,1-difluoroethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86727855
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24827165
4-methyl-3-[2-[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135125148
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 141350962
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118013024) is 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=C/C=N/C=C(/C#Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1C)NC=C.
What is the InChIKey of 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RHYFDTXPLNUPLB-AJFWORDESA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-4-11-27-15-20(28-5-2)9-8-17-13-18(7-6-16(17)3)22(31)30-21-14-19(10-12-29-21)23(24,25)26/h4-7,10-15,28H,1-2H2,3H3,(H,29,30,31)/b20-15-,27-11+.
What are the key properties of 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 424.43 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118013024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).