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

C22H25F4N5O2 — CID 170636368

IUPAC[2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC2(CC1)CC(Oc1ccc(C(F)(F)F)cc1F)C2)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C22H25F4N5O2/c23-17-9-15(22(24,25)26)1-2-18(17)33-16-10-21(11-16)4-7-30(8-5-21)20(32)31-6-3-14(12-31)19-27-13-28-29-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,27,28,29)
InChIKeyTWOJLJZKPVQTPS-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.20
Rot. Bonds3

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

[2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636368) has the molecular formula C22H25F4N5O2 and a molecular weight of 467.47 g/mol. Its IUPAC name is [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID170636368
Molecular FormulaC22H25F4N5O2
Molecular Weight467.47 g/mol
Exact Mass467.19
IUPAC Name[2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC2(CC1)CC(Oc1ccc(C(F)(F)F)cc1F)C2)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C22H25F4N5O2/c23-17-9-15(22(24,25)26)1-2-18(17)33-16-10-21(11-16)4-7-30(8-5-21)20(32)31-6-3-14(12-31)19-27-13-28-29-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,27,28,29)
InChIKeyTWOJLJZKPVQTPS-UHFFFAOYSA-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 [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 170636368) is [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC2(CC1)CC(Oc1ccc(C(F)(F)F)cc1F)C2)N1CCC(c2ncn[nH]2)C1.
What is the InChIKey of [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is TWOJLJZKPVQTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O2/c23-17-9-15(22(24,25)26)1-2-18(17)33-16-10-21(11-16)4-7-30(8-5-21)20(32)31-6-3-14(12-31)19-27-13-28-29-19/h1-2,9,13-14,16H,3-8,10-12H2,(H,27,28,29).
What are the key properties of [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[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 [2-[2-fluoro-4-(trifluoromethyl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).