methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate

C27H26F3N3O4 — CID 162593598

IUPACmethyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2nn(C(=O)c3c(C)cccc3C(F)(F)F)c3cc(C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C27H26F3N3O4/c1-15-6-5-7-20(27(28,29)30)22(15)25(35)33-21-14-18(24(34)32(2)3)12-13-19(21)23(31-33)16-8-10-17(11-9-16)26(36)37-4/h5-8,12-14,17H,9-11H2,1-4H3
InChIKeyKWOKPHFDKDHJOM-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.11
Rot. Bonds4

About methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate

methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 162593598) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate
PubChem CID162593598
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Namemethyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2nn(C(=O)c3c(C)cccc3C(F)(F)F)c3cc(C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C27H26F3N3O4/c1-15-6-5-7-20(27(28,29)30)22(15)25(35)33-21-14-18(24(34)32(2)3)12-13-19(21)23(31-33)16-8-10-17(11-9-16)26(36)37-4/h5-8,12-14,17H,9-11H2,1-4H3
InChIKeyKWOKPHFDKDHJOM-UHFFFAOYSA-N
XLogP5.11
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215964
1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide
CID 139333309
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293432
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73388258
4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 118215988
tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine
CID 162234072
3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
CID 148605963
tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215981
3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid
CID 144572448
methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
CID 90039032
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 90039224
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate
CID 118285941

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate (CID 162593598) is methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=C(c2nn(C(=O)c3c(C)cccc3C(F)(F)F)c3cc(C(=O)N(C)C)ccc23)CC1.
What is the InChIKey of methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is KWOKPHFDKDHJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-15-6-5-7-20(27(28,29)30)22(15)25(35)33-21-14-18(24(34)32(2)3)12-13-19(21)23(31-33)16-8-10-17(11-9-16)26(36)37-4/h5-8,12-14,17H,9-11H2,1-4H3.
What are the key properties of methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate?
methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 513.52 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 162593598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).