N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide

C22H20F3N5O2 — CID 71544130

IUPACN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cn[nH]n1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)16-6-9-20(26-12-16)32-18-3-1-2-15(11-18)10-14-4-7-17(8-5-14)28-21(31)19-13-27-30-29-19/h1-3,6,9-13,17H,4-5,7-8H2,(H,28,31)(H,27,29,30)/b14-10-
InChIKeyXYOZKNORWKKDSJ-UVTDQMKNSA-N
MW443.43 g/mol
LogP4.77
Rot. Bonds5

About N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide

N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide (PubChem CID 71544130) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide
PubChem CID71544130
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC NameN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cn[nH]n1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)16-6-9-20(26-12-16)32-18-3-1-2-15(11-18)10-14-4-7-17(8-5-14)28-21(31)19-13-27-30-29-19/h1-3,6,9-13,17H,4-5,7-8H2,(H,28,31)(H,27,29,30)/b14-10-
InChIKeyXYOZKNORWKKDSJ-UVTDQMKNSA-N
XLogP4.77
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide (CID 71544130) is N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide is O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cn[nH]n1.
What is the InChIKey of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide?
The InChIKey is XYOZKNORWKKDSJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-22(24,25)16-6-9-20(26-12-16)32-18-3-1-2-15(11-18)10-14-4-7-17(8-5-14)28-21(31)19-13-27-30-29-19/h1-3,6,9-13,17H,4-5,7-8H2,(H,28,31)(H,27,29,30)/b14-10-.
What are the key properties of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide?
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 71544130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).