2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone

C21H18F3N5O2 — CID 58661997

IUPAC2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(C2c3ccccc3Oc3cc(-c4nn[nH]n4)ccc32)CC1)C(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)20(30)29-9-7-12(8-10-29)18-14-3-1-2-4-16(14)31-17-11-13(5-6-15(17)18)19-25-27-28-26-19/h1-6,11-12,18H,7-10H2,(H,25,26,27,28)
InChIKeyUNSTXMLXKHWTND-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.91
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone (PubChem CID 58661997) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone
PubChem CID58661997
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(C2c3ccccc3Oc3cc(-c4nn[nH]n4)ccc32)CC1)C(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)20(30)29-9-7-12(8-10-29)18-14-3-1-2-4-16(14)31-17-11-13(5-6-15(17)18)19-25-27-28-26-19/h1-6,11-12,18H,7-10H2,(H,25,26,27,28)
InChIKeyUNSTXMLXKHWTND-UHFFFAOYSA-N
XLogP3.91
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone (CID 58661997) is 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone is O=C(N1CCC(C2c3ccccc3Oc3cc(-c4nn[nH]n4)ccc32)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone?
The InChIKey is UNSTXMLXKHWTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)20(30)29-9-7-12(8-10-29)18-14-3-1-2-4-16(14)31-17-11-13(5-6-15(17)18)19-25-27-28-26-19/h1-6,11-12,18H,7-10H2,(H,25,26,27,28).
What are the key properties of 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone has a molecular weight of 429.40 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58661997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).