2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C24H22F3N5O2 — CID 163726590

IUPAC2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCN1NN=C(c2ccc3c(c2)Oc2ccccc2C3=C2CC3CCC(C2)N3C(=O)C(F)(F)F)N1
InChIInChI=1S/C24H22F3N5O2/c1-31-29-22(28-30-31)13-6-9-18-20(12-13)34-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)32(15)23(33)24(25,26)27/h2-6,9,12,15-16,30H,7-8,10-11H2,1H3,(H,28,29)
InChIKeyKWCRLFBEIWCMPV-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.93
Rot. Bonds1

About 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 163726590) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID163726590
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCN1NN=C(c2ccc3c(c2)Oc2ccccc2C3=C2CC3CCC(C2)N3C(=O)C(F)(F)F)N1
InChIInChI=1S/C24H22F3N5O2/c1-31-29-22(28-30-31)13-6-9-18-20(12-13)34-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)32(15)23(33)24(25,26)27/h2-6,9,12,15-16,30H,7-8,10-11H2,1H3,(H,28,29)
InChIKeyKWCRLFBEIWCMPV-UHFFFAOYSA-N
XLogP3.93
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 163726590) is 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CN1NN=C(c2ccc3c(c2)Oc2ccccc2C3=C2CC3CCC(C2)N3C(=O)C(F)(F)F)N1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is KWCRLFBEIWCMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-31-29-22(28-30-31)13-6-9-18-20(12-13)34-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)32(15)23(33)24(25,26)27/h2-6,9,12,15-16,30H,7-8,10-11H2,1H3,(H,28,29).
What are the key properties of 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 469.47 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 163726590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).