[4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H29F4N5O3 — CID 169104810

IUPAC[4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CCC(COc2cc(F)cc(C(F)(F)F)c2)CC1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C25H29F4N5O3/c26-18-7-17(25(27,28)29)8-19(9-18)37-12-15-1-5-33(6-2-15)22(35)34-13-23(14-34)10-16(11-23)20-30-21(32-31-20)24(36)3-4-24/h7-9,15-16,36H,1-6,10-14H2,(H,30,31,32)
InChIKeyPXKKHDFOOUUDEN-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.03
Rot. Bonds5

About [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104810) has the molecular formula C25H29F4N5O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104810
Molecular FormulaC25H29F4N5O3
Molecular Weight523.53 g/mol
Exact Mass523.22
IUPAC Name[4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CCC(COc2cc(F)cc(C(F)(F)F)c2)CC1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C25H29F4N5O3/c26-18-7-17(25(27,28)29)8-19(9-18)37-12-15-1-5-33(6-2-15)22(35)34-13-23(14-34)10-16(11-23)20-30-21(32-31-20)24(36)3-4-24/h7-9,15-16,36H,1-6,10-14H2,(H,30,31,32)
InChIKeyPXKKHDFOOUUDEN-UHFFFAOYSA-N
XLogP4.03
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104810) is [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CCC(COc2cc(F)cc(C(F)(F)F)c2)CC1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.
What is the InChIKey of [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is PXKKHDFOOUUDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5O3/c26-18-7-17(25(27,28)29)8-19(9-18)37-12-15-1-5-33(6-2-15)22(35)34-13-23(14-34)10-16(11-23)20-30-21(32-31-20)24(36)3-4-24/h7-9,15-16,36H,1-6,10-14H2,(H,30,31,32).
What are the key properties of [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 523.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).