4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one

C31H30F3N3O4 — CID 149222533

IUPAC4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one
SMILESCOCCCC(=O)c1cc2cn(CC3CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)nc2cc1C
InChIInChI=1S/C31H30F3N3O4/c1-20-14-28-23(15-27(20)29(38)4-3-13-40-2)19-37(35-28)18-21-16-36(17-21)30(39)22-5-9-25(10-6-22)41-26-11-7-24(8-12-26)31(32,33)34/h5-12,14-15,19,21H,3-4,13,16-18H2,1-2H3
InChIKeyXISOCJPQKHUBNJ-UHFFFAOYSA-N
MW565.59 g/mol
LogP6.54
Rot. Bonds10

About 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one

4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one (PubChem CID 149222533) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one
PubChem CID149222533
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC Name4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one
SMILESCOCCCC(=O)c1cc2cn(CC3CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)nc2cc1C
InChIInChI=1S/C31H30F3N3O4/c1-20-14-28-23(15-27(20)29(38)4-3-13-40-2)19-37(35-28)18-21-16-36(17-21)30(39)22-5-9-25(10-6-22)41-26-11-7-24(8-12-26)31(32,33)34/h5-12,14-15,19,21H,3-4,13,16-18H2,1-2H3
InChIKeyXISOCJPQKHUBNJ-UHFFFAOYSA-N
XLogP6.54
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 159622719
4-methoxy-1-[6-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]pentan-1-one
CID 148943985
1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 152999370
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 160997712
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2R)-oxan-2-yl]propan-1-one
CID 160997713
3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one
CID 158495401
3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;methane
CID 158215437
4-methyl-N-pentyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 150691537
N-(2-methoxyethyl)-7-methyl-2-[[1-[4-[3-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-6-carboxamide
CID 121245283
N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide
CID 129157799
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
[4-[[6-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 123884792

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one?
The IUPAC name of 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one (CID 149222533) is 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one is COCCCC(=O)c1cc2cn(CC3CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)nc2cc1C.
What is the InChIKey of 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one?
The InChIKey is XISOCJPQKHUBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c1-20-14-28-23(15-27(20)29(38)4-3-13-40-2)19-37(35-28)18-21-16-36(17-21)30(39)22-5-9-25(10-6-22)41-26-11-7-24(8-12-26)31(32,33)34/h5-12,14-15,19,21H,3-4,13,16-18H2,1-2H3.
What are the key properties of 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one?
4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one has a molecular weight of 565.59 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[6-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]azetidin-3-yl]methyl]indazol-5-yl]butan-1-one is sourced from PubChem (CID 149222533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).