N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

C41H32F6N12O4 — CID 158951052

IUPACN-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)C(F)F)c3)c2)nn1.Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)F)c3)c2)nn1
InChIInChI=1S/C21H16F4N6O2.C20H16F2N6O2/c1-30-12-26-10-18(30)17-11-31(29-28-17)15-6-2-4-13(8-15)19(32)27-14-5-3-7-16(9-14)33-21(24,25)20(22)23;1-27-12-23-10-18(27)17-11-28(26-25-17)15-6-2-4-13(8-15)19(29)24-14-5-3-7-16(9-14)30-20(21)22/h2-12,20H,1H3,(H,27,32);2-12,20H,1H3,(H,24,29)
InChIKeyJLKVLVUGWBBSIR-UHFFFAOYSA-N
MW870.78 g/mol
LogP7.68
Rot. Bonds13

About N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 158951052) has the molecular formula C41H32F6N12O4 and a molecular weight of 870.78 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID158951052
Molecular FormulaC41H32F6N12O4
Molecular Weight870.78 g/mol
Exact Mass870.26
IUPAC NameN-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)C(F)F)c3)c2)nn1.Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)F)c3)c2)nn1
InChIInChI=1S/C21H16F4N6O2.C20H16F2N6O2/c1-30-12-26-10-18(30)17-11-31(29-28-17)15-6-2-4-13(8-15)19(32)27-14-5-3-7-16(9-14)33-21(24,25)20(22)23;1-27-12-23-10-18(27)17-11-28(26-25-17)15-6-2-4-13(8-15)19(29)24-14-5-3-7-16(9-14)30-20(21)22/h2-12,20H,1H3,(H,27,32);2-12,20H,1H3,(H,24,29)
InChIKeyJLKVLVUGWBBSIR-UHFFFAOYSA-N
XLogP7.68
TPSA173.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.78
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 146294026
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-(3-methylphenyl)benzamide
CID 146293961
N-(4-acetamidophenyl)-3-(difluoromethoxy)benzamide
CID 2583008
N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
CID 70902964
3-(tetrazol-1-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 18158615
N-(3-acetylphenyl)-3-(tetrazol-1-yl)benzamide
CID 862153
3-(difluoromethoxy)-N-(6-fluoro-3-pyridinyl)benzamide
CID 103789754
N-(3-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698188
N-[3-(difluoromethoxy)phenyl]-5-phenylpyridine-3-carboxamide
CID 174628040
3-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38205833
N-[3-(difluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 55742418
6-bromo-N-[3-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 66463307

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 158951052) is N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)C(F)F)c3)c2)nn1.Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)F)c3)c2)nn1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is JLKVLVUGWBBSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O2.C20H16F2N6O2/c1-30-12-26-10-18(30)17-11-31(29-28-17)15-6-2-4-13(8-15)19(32)27-14-5-3-7-16(9-14)33-21(24,25)20(22)23;1-27-12-23-10-18(27)17-11-28(26-25-17)15-6-2-4-13(8-15)19(29)24-14-5-3-7-16(9-14)30-20(21)22/h2-12,20H,1H3,(H,27,32);2-12,20H,1H3,(H,24,29).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 870.78 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 158951052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).