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

C57H52F6N6O7 — CID 167559259

IUPACmethyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2n[nH]c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C31H30F3N3O4.C26H22F3N3O3/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;1-15(17-8-10-18(11-9-17)25(34)35-2)30-24(33)23-22-19(4-3-5-21(22)31-32-23)14-16-6-12-20(13-7-16)26(27,28)29/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38);3-13,15H,14H2,1-2H3,(H,30,33)(H,31,32)/t19-,26?;15-/m00/s1
InChIKeyDKULXJGMWPRRHF-KAEFOWFPSA-N
MW1047.07 g/mol
LogP12.07
Rot. Bonds13

About methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate (PubChem CID 167559259) has the molecular formula C57H52F6N6O7 and a molecular weight of 1047.07 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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate
PubChem CID167559259
Molecular FormulaC57H52F6N6O7
Molecular Weight1047.07 g/mol
Exact Mass1046.38
IUPAC Namemethyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2n[nH]c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C31H30F3N3O4.C26H22F3N3O3/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;1-15(17-8-10-18(11-9-17)25(34)35-2)30-24(33)23-22-19(4-3-5-21(22)31-32-23)14-16-6-12-20(13-7-16)26(27,28)29/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38);3-13,15H,14H2,1-2H3,(H,30,33)(H,31,32)/t19-,26?;15-/m00/s1
InChIKeyDKULXJGMWPRRHF-KAEFOWFPSA-N
XLogP12.07
TPSA166.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.07
LogP ≤ 512.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[[3-[2-[(4-Fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate
CID 67186339
2-[[3-[2-[[3-(Trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate
CID 87301706
methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390671
Methyl 4-[1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390672
methyl 4-[(1S)-1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390673
Methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390676
[(1S)-1-phenylethyl] 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155390706
1-Phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155390708
[(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155390709
1-Phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155390710
[(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155390765
1-Phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155390769

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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate (CID 167559259) is methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2n[nH]c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is DKULXJGMWPRRHF-KAEFOWFPSA-N. The full InChI is InChI=1S/C31H30F3N3O4.C26H22F3N3O3/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;1-15(17-8-10-18(11-9-17)25(34)35-2)30-24(33)23-22-19(4-3-5-21(22)31-32-23)14-16-6-12-20(13-7-16)26(27,28)29/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38);3-13,15H,14H2,1-2H3,(H,30,33)(H,31,32)/t19-,26?;15-/m00/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-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 1047.07 g/mol, XLogP of 12.07, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 167559259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).