[7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C22H25F4N5O2 — CID 175975162

IUPAC[7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@@H](c2ncn[nH]2)C1)N1CC2(CCC(Oc3ccc(C(F)(F)F)cc3F)CC2)C1
InChIInChI=1S/C22H25F4N5O2/c23-17-9-15(22(24,25)26)1-2-18(17)33-16-3-6-21(7-4-16)11-31(12-21)20(32)30-8-5-14(10-30)19-27-13-28-29-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,27,28,29)/t14-/m1/s1
InChIKeyQEDXNMPAUJPUAV-CQSZACIVSA-N
MW467.47 g/mol
LogP4.20
Rot. Bonds3

About [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975162) has the molecular formula C22H25F4N5O2 and a molecular weight of 467.47 g/mol. Its IUPAC name is [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975162
Molecular FormulaC22H25F4N5O2
Molecular Weight467.47 g/mol
Exact Mass467.19
IUPAC Name[7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@@H](c2ncn[nH]2)C1)N1CC2(CCC(Oc3ccc(C(F)(F)F)cc3F)CC2)C1
InChIInChI=1S/C22H25F4N5O2/c23-17-9-15(22(24,25)26)1-2-18(17)33-16-3-6-21(7-4-16)11-31(12-21)20(32)30-8-5-14(10-30)19-27-13-28-29-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,27,28,29)/t14-/m1/s1
InChIKeyQEDXNMPAUJPUAV-CQSZACIVSA-N
XLogP4.20
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975162) is [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CC[C@@H](c2ncn[nH]2)C1)N1CC2(CCC(Oc3ccc(C(F)(F)F)cc3F)CC2)C1.
What is the InChIKey of [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is QEDXNMPAUJPUAV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25F4N5O2/c23-17-9-15(22(24,25)26)1-2-18(17)33-16-3-6-21(7-4-16)11-31(12-21)20(32)30-8-5-14(10-30)19-27-13-28-29-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,27,28,29)/t14-/m1/s1.
What are the key properties of [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 467.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).