5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile

C21H16F5N5O — CID 122478045

IUPAC5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC2CCC(F)(F)CC2)cc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C21H16F5N5O/c22-20(23)5-3-15(4-6-20)32-16-8-13(12-1-2-18(28-11-12)21(24,25)26)7-14(9-16)19-17(10-27)29-31-30-19/h1-2,7-9,11,15H,3-6H2,(H,29,30,31)
InChIKeyKWCZQIZCYFCGKW-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.38
Rot. Bonds4

About 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478045) has the molecular formula C21H16F5N5O and a molecular weight of 449.38 g/mol. Its IUPAC name is 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478045
Molecular FormulaC21H16F5N5O
Molecular Weight449.38 g/mol
Exact Mass449.13
IUPAC Name5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC2CCC(F)(F)CC2)cc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C21H16F5N5O/c22-20(23)5-3-15(4-6-20)32-16-8-13(12-1-2-18(28-11-12)21(24,25)26)7-14(9-16)19-17(10-27)29-31-30-19/h1-2,7-9,11,15H,3-6H2,(H,29,30,31)
InChIKeyKWCZQIZCYFCGKW-UHFFFAOYSA-N
XLogP5.38
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile (CID 122478045) is 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC2CCC(F)(F)CC2)cc(-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is KWCZQIZCYFCGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O/c22-20(23)5-3-15(4-6-20)32-16-8-13(12-1-2-18(28-11-12)21(24,25)26)7-14(9-16)19-17(10-27)29-31-30-19/h1-2,7-9,11,15H,3-6H2,(H,29,30,31).
What are the key properties of 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 449.38 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-difluorocyclohexyl)oxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).