3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one

C27H30F3N3O3 — CID 123858292

IUPAC3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one
SMILESCC(Oc1cc(-c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc2nn(C)cc12)C1CCCC(=O)C1
InChIInChI=1S/C27H30F3N3O3/c1-17(18-4-3-5-21(34)12-18)36-26-15-20(14-24-22(26)16-32(2)31-24)19-6-7-25(23(13-19)27(28,29)30)33-8-10-35-11-9-33/h6-7,13-18H,3-5,8-12H2,1-2H3
InChIKeyJHEOTHKCEMNGRT-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.62
Rot. Bonds5

About 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one

3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one (PubChem CID 123858292) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one
PubChem CID123858292
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one
SMILESCC(Oc1cc(-c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc2nn(C)cc12)C1CCCC(=O)C1
InChIInChI=1S/C27H30F3N3O3/c1-17(18-4-3-5-21(34)12-18)36-26-15-20(14-24-22(26)16-32(2)31-24)19-6-7-25(23(13-19)27(28,29)30)33-8-10-35-11-9-33/h6-7,13-18H,3-5,8-12H2,1-2H3
InChIKeyJHEOTHKCEMNGRT-UHFFFAOYSA-N
XLogP5.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one with MolForge

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Related Compounds

US9914735, Example 38
CID 118401369
US9914735, Example 32
CID 118401456
US9914735, Example 26
CID 118401360
US9914735, Example 22
CID 118401375
US9914735, Example 42
CID 122498399
Methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate
CID 22558749
3-[3-(1-Ethylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558904
Methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoate
CID 22559115
3-[3-(1-Methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22559209
1,1,1-Trifluoro-3-(3-morpholin-4-ylphenoxy)-2-(1-phenylindazol-5-yl)propan-2-ol
CID 57943371
5-(4-Tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole
CID 58149984
Methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 66876911

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one?
The IUPAC name of 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one (CID 123858292) is 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one.
What is the SMILES notation for 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one?
The canonical SMILES for 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one is CC(Oc1cc(-c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc2nn(C)cc12)C1CCCC(=O)C1.
What is the InChIKey of 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one?
The InChIKey is JHEOTHKCEMNGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-17(18-4-3-5-21(34)12-18)36-26-15-20(14-24-22(26)16-32(2)31-24)19-6-7-25(23(13-19)27(28,29)30)33-8-10-35-11-9-33/h6-7,13-18H,3-5,8-12H2,1-2H3.
What are the key properties of 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one?
3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one has a molecular weight of 501.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclohexan-1-one is sourced from PubChem (CID 123858292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).