2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide

C19H16Cl2F3N5O2 — CID 173469407

IUPAC2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)C(C=C(N)C(F)(F)F)=Nc1ncccc1Cl
InChIInChI=1S/C19H16Cl2F3N5O2/c1-9-6-10(20)7-11(17(30)26-2)15(9)29-18(31)13(8-14(25)19(22,23)24)28-16-12(21)4-3-5-27-16/h3-8H,25H2,1-2H3,(H,26,30)(H,29,31)
InChIKeyMRYQBKBRUKBXAT-UHFFFAOYSA-N
MW474.27 g/mol
LogP4.17
Rot. Bonds5

About 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide

2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide (PubChem CID 173469407) has the molecular formula C19H16Cl2F3N5O2 and a molecular weight of 474.27 g/mol. Its IUPAC name is 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide.

Molecular Properties

Compound Name2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide
PubChem CID173469407
Molecular FormulaC19H16Cl2F3N5O2
Molecular Weight474.27 g/mol
Exact Mass473.06
IUPAC Name2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)C(C=C(N)C(F)(F)F)=Nc1ncccc1Cl
InChIInChI=1S/C19H16Cl2F3N5O2/c1-9-6-10(20)7-11(17(30)26-2)15(9)29-18(31)13(8-14(25)19(22,23)24)28-16-12(21)4-3-5-27-16/h3-8H,25H2,1-2H3,(H,26,30)(H,29,31)
InChIKeyMRYQBKBRUKBXAT-UHFFFAOYSA-N
XLogP4.17
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide
CID 143867627
6-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-2,2-difluoro-7-methyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 147665817
5-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide
CID 58057053
5-[(Z)-(carbamoylhydrazinylidene)methyl]-2-[[2-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)benzoyl]amino]-N,3-dimethylbenzamide
CID 71258952
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-2-methyl-3-(trifluoromethyl)-3H-pyrazole-5-carboxamide
CID 170212322
methyl 2-[4-chloro-2-methyl-6-(methylcarbamoyl)anilino]-2-oxoacetate
CID 126500415
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroethanehydrazonoyl)hydrazinylidene]methyl]pyrazole-5-carboxamide
CID 90808593
3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide
CID 147692954
3-(acetamidomethyl)-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 50905436
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide
CID 89330497
4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide
CID 170206423

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide?
The IUPAC name of 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide (CID 173469407) is 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide.
What is the SMILES notation for 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide?
The canonical SMILES for 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)C(C=C(N)C(F)(F)F)=Nc1ncccc1Cl.
What is the InChIKey of 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide?
The InChIKey is MRYQBKBRUKBXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N5O2/c1-9-6-10(20)7-11(17(30)26-2)15(9)29-18(31)13(8-14(25)19(22,23)24)28-16-12(21)4-3-5-27-16/h3-8H,25H2,1-2H3,(H,26,30)(H,29,31).
What are the key properties of 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide?
2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide has a molecular weight of 474.27 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide is sourced from PubChem (CID 173469407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).