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

C18H12F6N4O2 — CID 164623002

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)16(30,18(22,23)24)11-6-8-12(9-7-11)25-15(29)14-10-28(27-26-14)13-4-2-1-3-5-13/h1-10,30H,(H,25,29)
InChIKeyHAYKJIHDRAJDPM-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.83
Rot. Bonds4

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide (PubChem CID 164623002) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide
PubChem CID164623002
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)16(30,18(22,23)24)11-6-8-12(9-7-11)25-15(29)14-10-28(27-26-14)13-4-2-1-3-5-13/h1-10,30H,(H,25,29)
InChIKeyHAYKJIHDRAJDPM-UHFFFAOYSA-N
XLogP3.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide (CID 164623002) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide is O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide?
The InChIKey is HAYKJIHDRAJDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c19-17(20,21)16(30,18(22,23)24)11-6-8-12(9-7-11)25-15(29)14-10-28(27-26-14)13-4-2-1-3-5-13/h1-10,30H,(H,25,29).
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 430.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 164623002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).