N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide

C26H29F3N6O — CID 162544563

IUPACN-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide
SMILESCCNc1ccc(NC(=O)c2ccc(C)c(N(/C=C(\NC)c3cccnc3)NC)c2)cc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O/c1-5-33-22-11-10-20(14-21(22)26(27,28)29)34-25(36)18-9-8-17(2)24(13-18)35(31-4)16-23(30-3)19-7-6-12-32-15-19/h6-16,30-31,33H,5H2,1-4H3,(H,34,36)/b23-16-
InChIKeyWYMWBHYYGBLZGW-KQWNVCNZSA-N
MW498.55 g/mol
LogP5.25
Rot. Bonds9

About N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide

N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide (PubChem CID 162544563) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide.

Molecular Properties

Compound NameN-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide
PubChem CID162544563
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC NameN-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide
SMILESCCNc1ccc(NC(=O)c2ccc(C)c(N(/C=C(\NC)c3cccnc3)NC)c2)cc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O/c1-5-33-22-11-10-20(14-21(22)26(27,28)29)34-25(36)18-9-8-17(2)24(13-18)35(31-4)16-23(30-3)19-7-6-12-32-15-19/h6-16,30-31,33H,5H2,1-4H3,(H,34,36)/b23-16-
InChIKeyWYMWBHYYGBLZGW-KQWNVCNZSA-N
XLogP5.25
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 162544629
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
N-(3-benzamido-4-methylphenyl)pyridine-3-carboxamide
CID 6486649
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 67494075
N-[4-(2-hydroxyethylamino)-3-(trifluoromethyl)phenyl]-2-methylpyridine-4-carboxamide
CID 136572532
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
3-methyl-4-(propylamino)-N-pyridin-3-ylbenzamide
CID 63210058
N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126230
N-(3,4-dimethylphenyl)-4-(ethylamino)-3-methylbenzamide
CID 63209750
4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126229
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide?
The IUPAC name of N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide (CID 162544563) is N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide.
What is the SMILES notation for N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide?
The canonical SMILES for N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide is CCNc1ccc(NC(=O)c2ccc(C)c(N(/C=C(\NC)c3cccnc3)NC)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide?
The InChIKey is WYMWBHYYGBLZGW-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-5-33-22-11-10-20(14-21(22)26(27,28)29)34-25(36)18-9-8-17(2)24(13-18)35(31-4)16-23(30-3)19-7-6-12-32-15-19/h6-16,30-31,33H,5H2,1-4H3,(H,34,36)/b23-16-.
What are the key properties of N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide?
N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide has a molecular weight of 498.55 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[methylamino-[(Z)-2-(methylamino)-2-pyridin-3-ylethenyl]amino]benzamide is sourced from PubChem (CID 162544563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).