5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile

C21H18F3N5O — CID 122479582

IUPAC5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)15-4-6-16(7-5-15)29-10-8-17(9-11-29)30-18-3-1-2-14(12-18)20-19(13-25)26-28-27-20/h1-7,12,17H,8-11H2,(H,26,27,28)
InChIKeyBTHNSYQLWLITKM-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.41
Rot. Bonds4

About 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile

5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479582) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
PubChem CID122479582
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)15-4-6-16(7-5-15)29-10-8-17(9-11-29)30-18-3-1-2-14(12-18)20-19(13-25)26-28-27-20/h1-7,12,17H,8-11H2,(H,26,27,28)
InChIKeyBTHNSYQLWLITKM-UHFFFAOYSA-N
XLogP4.41
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile (CID 122479582) is 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is BTHNSYQLWLITKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)15-4-6-16(7-5-15)29-10-8-17(9-11-29)30-18-3-1-2-14(12-18)20-19(13-25)26-28-27-20/h1-7,12,17H,8-11H2,(H,26,27,28).
What are the key properties of 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 413.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).