1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one

C25H25F4N3O3 — CID 152999370

IUPAC1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(C(F)(F)F)c(F)c4)C3)cc2c1C
InChIInChI=1S/C25H25F4N3O3/c1-15-18(23(33)4-3-9-35-2)6-8-22-19(15)14-32(30-22)13-16-11-31(12-16)24(34)17-5-7-20(21(26)10-17)25(27,28)29/h5-8,10,14,16H,3-4,9,11-13H2,1-2H3
InChIKeyUXVZUCNIVBXKBX-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.88
Rot. Bonds8

About 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one

1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one (PubChem CID 152999370) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
PubChem CID152999370
Molecular FormulaC25H25F4N3O3
Molecular Weight491.49 g/mol
Exact Mass491.18
IUPAC Name1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(C(F)(F)F)c(F)c4)C3)cc2c1C
InChIInChI=1S/C25H25F4N3O3/c1-15-18(23(33)4-3-9-35-2)6-8-22-19(15)14-32(30-22)13-16-11-31(12-16)24(34)17-5-7-20(21(26)10-17)25(27,28)29/h5-8,10,14,16H,3-4,9,11-13H2,1-2H3
InChIKeyUXVZUCNIVBXKBX-UHFFFAOYSA-N
XLogP4.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one (CID 152999370) is 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one is COCCCC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(C(F)(F)F)c(F)c4)C3)cc2c1C.
What is the InChIKey of 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The InChIKey is UXVZUCNIVBXKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O3/c1-15-18(23(33)4-3-9-35-2)6-8-22-19(15)14-32(30-22)13-16-11-31(12-16)24(34)17-5-7-20(21(26)10-17)25(27,28)29/h5-8,10,14,16H,3-4,9,11-13H2,1-2H3.
What are the key properties of 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one has a molecular weight of 491.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 152999370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).