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

C21H16F4N6O2 — CID 146294026

IUPAC3-[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
InChIInChI=1S/C21H16F4N6O2/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/h2-12,20H,1H3,(H,27,32)
InChIKeyMRSDSXYZJMGKTQ-UHFFFAOYSA-N
MW460.39 g/mol
LogP4.16
Rot. Bonds7

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

3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 146294026) has the molecular formula C21H16F4N6O2 and a molecular weight of 460.39 g/mol. Its IUPAC name is 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID146294026
Molecular FormulaC21H16F4N6O2
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC Name3-[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
InChIInChI=1S/C21H16F4N6O2/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/h2-12,20H,1H3,(H,27,32)
InChIKeyMRSDSXYZJMGKTQ-UHFFFAOYSA-N
XLogP4.16
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-(3-methylphenyl)benzamide
CID 146293961
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
N-(3-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698188
3-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38205833
N-[4-[3-[4-(diethylaminomethyl)triazol-1-yl]anilino]phenyl]-3-methoxybenzamide
CID 66558827
4-hydroxy-1-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 112812529
N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide
CID 70903014
3-(methanesulfonamido)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 25342351
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 146294026) is 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for 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.
What is the InChIKey of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is MRSDSXYZJMGKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O2/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/h2-12,20H,1H3,(H,27,32).
What are the key properties of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 460.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 146294026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).