[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C23H25F4N5O3 — CID 169105451

IUPAC[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C23H25F4N5O3/c24-17-5-15(23(25,26)27)2-1-13(17)10-35-16-8-31(9-16)20(33)32-11-21(12-32)6-14(7-21)18-28-19(30-29-18)22(34)3-4-22/h1-2,5,14,16,34H,3-4,6-12H2,(H,28,29,30)
InChIKeyRUWSBGPYECBKDN-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.14
Rot. Bonds5

About [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105451) has the molecular formula C23H25F4N5O3 and a molecular weight of 495.48 g/mol. Its IUPAC name is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-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[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169105451
Molecular FormulaC23H25F4N5O3
Molecular Weight495.48 g/mol
Exact Mass495.19
IUPAC Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C23H25F4N5O3/c24-17-5-15(23(25,26)27)2-1-13(17)10-35-16-8-31(9-16)20(33)32-11-21(12-32)6-14(7-21)18-28-19(30-29-18)22(34)3-4-22/h1-2,5,14,16,34H,3-4,6-12H2,(H,28,29,30)
InChIKeyRUWSBGPYECBKDN-UHFFFAOYSA-N
XLogP3.14
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-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 [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169105451) is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-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 [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-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 [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.
What is the InChIKey of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is RUWSBGPYECBKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O3/c24-17-5-15(23(25,26)27)2-1-13(17)10-35-16-8-31(9-16)20(33)32-11-21(12-32)6-14(7-21)18-28-19(30-29-18)22(34)3-4-22/h1-2,5,14,16,34H,3-4,6-12H2,(H,28,29,30).
What are the key properties of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-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 495.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-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 169105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).