2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide

C21H24F4N6O2 — CID 91373204

IUPAC2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
SMILES[H]/N=C(\CCO)C/C(=N\CC)Nc1cc(Nc2c(F)cccc2C(=O)NC)c(C(F)(F)F)cn1
InChIInChI=1S/C21H24F4N6O2/c1-3-28-17(9-12(26)7-8-32)31-18-10-16(14(11-29-18)21(23,24)25)30-19-13(20(33)27-2)5-4-6-15(19)22/h4-6,10-11,26,32H,3,7-9H2,1-2H3,(H,27,33)(H2,28,29,30,31)/b26-12+
InChIKeyUDIADPCDOWUEHL-RPPGKUMJSA-N
MW468.46 g/mol
LogP3.97
Rot. Bonds9

About 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide

2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 91373204) has the molecular formula C21H24F4N6O2 and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
PubChem CID91373204
Molecular FormulaC21H24F4N6O2
Molecular Weight468.46 g/mol
Exact Mass468.19
IUPAC Name2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
SMILES[H]/N=C(\CCO)C/C(=N\CC)Nc1cc(Nc2c(F)cccc2C(=O)NC)c(C(F)(F)F)cn1
InChIInChI=1S/C21H24F4N6O2/c1-3-28-17(9-12(26)7-8-32)31-18-10-16(14(11-29-18)21(23,24)25)30-19-13(20(33)27-2)5-4-6-15(19)22/h4-6,10-11,26,32H,3,7-9H2,1-2H3,(H,27,33)(H2,28,29,30,31)/b26-12+
InChIKeyUDIADPCDOWUEHL-RPPGKUMJSA-N
XLogP3.97
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 86633945
2-[[2-[(3-ethyl-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
CID 67076041
4-[(2-fluoro-6-methoxybenzoyl)amino]-6-(3-hydroxypropanoylamino)-N-methylpyridine-3-carboxamide
CID 156880966
2-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
CID 141455583
N-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 87259623
2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
CID 67075702
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide
CID 58155019
2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-methylbenzamide
CID 66992529
5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 58154959
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
CID 25071287
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 139576149

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide (CID 91373204) is 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide is [H]/N=C(\CCO)C/C(=N\CC)Nc1cc(Nc2c(F)cccc2C(=O)NC)c(C(F)(F)F)cn1.
What is the InChIKey of 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is UDIADPCDOWUEHL-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H24F4N6O2/c1-3-28-17(9-12(26)7-8-32)31-18-10-16(14(11-29-18)21(23,24)25)30-19-13(20(33)27-2)5-4-6-15(19)22/h4-6,10-11,26,32H,3,7-9H2,1-2H3,(H,27,33)(H2,28,29,30,31)/b26-12+.
What are the key properties of 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 468.46 g/mol, XLogP of 3.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[N-ethyl-C-(4-hydroxy-2-iminobutyl)carbonimidoyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 91373204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).