[1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C19H22F3N5O2 — CID 45214811

IUPAC[1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cn(CC2CCCO2)nn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)14-3-1-4-15(11-14)25-6-8-26(9-7-25)18(28)17-13-27(24-23-17)12-16-5-2-10-29-16/h1,3-4,11,13,16H,2,5-10,12H2
InChIKeyWVFCCGJKQBCNRK-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.44
Rot. Bonds4

About [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 45214811) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID45214811
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name[1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cn(CC2CCCO2)nn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)14-3-1-4-15(11-14)25-6-8-26(9-7-25)18(28)17-13-27(24-23-17)12-16-5-2-10-29-16/h1,3-4,11,13,16H,2,5-10,12H2
InChIKeyWVFCCGJKQBCNRK-UHFFFAOYSA-N
XLogP2.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 45214811) is [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cn(CC2CCCO2)nn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is WVFCCGJKQBCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c20-19(21,22)14-3-1-4-15(11-14)25-6-8-26(9-7-25)18(28)17-13-27(24-23-17)12-16-5-2-10-29-16/h1,3-4,11,13,16H,2,5-10,12H2.
What are the key properties of [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 409.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxolan-2-ylmethyl)triazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 45214811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).