methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate

C31H30F3N3O4 — CID 155390818

IUPACmethyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C31H30F3N3O4/c1-19(21-11-13-22(14-12-21)30(39)40-2)35-29(38)28-27-23(18-20-9-15-24(16-10-20)31(32,33)34)6-5-7-25(27)37(36-28)26-8-3-4-17-41-26/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38)/t19-,26?/m0/s1
InChIKeyFVOIHYXRDOFXPI-SXMXNQBWSA-N
MW565.59 g/mol
LogP6.62
Rot. Bonds7

About methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (PubChem CID 155390818) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
PubChem CID155390818
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC Namemethyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C31H30F3N3O4/c1-19(21-11-13-22(14-12-21)30(39)40-2)35-29(38)28-27-23(18-20-9-15-24(16-10-20)31(32,33)34)6-5-7-25(27)37(36-28)26-8-3-4-17-41-26/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38)/t19-,26?/m0/s1
InChIKeyFVOIHYXRDOFXPI-SXMXNQBWSA-N
XLogP6.62
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797
methyl 4-[1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390777
ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155739203
sodium;methanol;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
CID 167602744
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 155402456
methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
CID 121383722
4-[(3,5-difluorophenyl)methyl]-3-(dimethoxymethyl)-1-(oxan-2-yl)indazole
CID 175798153
N-[(1S)-1-(4-methylphenyl)ethyl]-8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carboxamide
CID 167695911
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175161488
methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 155391075
methyl 3-bromo-1-(oxan-2-yl)indazole-4-carboxylate
CID 72698240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (CID 155390818) is methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is FVOIHYXRDOFXPI-SXMXNQBWSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c1-19(21-11-13-22(14-12-21)30(39)40-2)35-29(38)28-27-23(18-20-9-15-24(16-10-20)31(32,33)34)6-5-7-25(27)37(36-28)26-8-3-4-17-41-26/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38)/t19-,26?/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 565.59 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 155390818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).