N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide

C20H16F6N4O2 — CID 164623418

IUPACN-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C
InChIInChI=1S/C20H16F6N4O2/c1-11-3-6-14(9-12(11)2)27-17(31)16-10-30(29-28-16)15-7-4-13(5-8-15)18(32,19(21,22)23)20(24,25)26/h3-10,32H,1-2H3,(H,27,31)
InChIKeyQBKVMFUQMWCFAE-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.45
Rot. Bonds4

About N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide

N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide (PubChem CID 164623418) has the molecular formula C20H16F6N4O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
PubChem CID164623418
Molecular FormulaC20H16F6N4O2
Molecular Weight458.36 g/mol
Exact Mass458.12
IUPAC NameN-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C
InChIInChI=1S/C20H16F6N4O2/c1-11-3-6-14(9-12(11)2)27-17(31)16-10-30(29-28-16)15-7-4-13(5-8-15)18(32,19(21,22)23)20(24,25)26/h3-10,32H,1-2H3,(H,27,31)
InChIKeyQBKVMFUQMWCFAE-UHFFFAOYSA-N
XLogP4.45
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide (CID 164623418) is N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide is Cc1ccc(NC(=O)c2cn(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide?
The InChIKey is QBKVMFUQMWCFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2/c1-11-3-6-14(9-12(11)2)27-17(31)16-10-30(29-28-16)15-7-4-13(5-8-15)18(32,19(21,22)23)20(24,25)26/h3-10,32H,1-2H3,(H,27,31).
What are the key properties of N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide?
N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 164623418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).