N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide

C20H16ClF3N4O2 — CID 147121475

IUPACN-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NN=c1ccccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H16ClF3N4O2/c21-17-9-6-15(12-25-17)13-28-10-2-1-3-18(28)26-27-19(29)11-14-4-7-16(8-5-14)30-20(22,23)24/h1-10,12H,11,13H2,(H,27,29)
InChIKeyBOLFAYSBNFHAJF-UHFFFAOYSA-N
MW436.82 g/mol
LogP3.66
Rot. Bonds6

About N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 147121475) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID147121475
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC NameN-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NN=c1ccccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H16ClF3N4O2/c21-17-9-6-15(12-25-17)13-28-10-2-1-3-18(28)26-27-19(29)11-14-4-7-16(8-5-14)30-20(22,23)24/h1-10,12H,11,13H2,(H,27,29)
InChIKeyBOLFAYSBNFHAJF-UHFFFAOYSA-N
XLogP3.66
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate
CID 144865775
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide
CID 131735176
N-methyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-2-yl]methanamine
CID 62221603
[4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
CID 52951660
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
2-methylsulfonyl-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 175147349
N-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60506630
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560399
2-[4-(trifluoromethoxy)phenyl]-N-[6-[3-[6-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 123532725
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 139547947
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 53203526

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 147121475) is N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1ccc(OC(F)(F)F)cc1)NN=c1ccccn1Cc1ccc(Cl)nc1.
What is the InChIKey of N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is BOLFAYSBNFHAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c21-17-9-6-15(12-25-17)13-28-10-2-1-3-18(28)26-27-19(29)11-14-4-7-16(8-5-14)30-20(22,23)24/h1-10,12H,11,13H2,(H,27,29).
What are the key properties of N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 436.82 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 147121475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).