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

C62H62F6N6O9 — CID 167654686

IUPACmethyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C31H30F3N3O4.C21H19F3N2O3.C10H13NO2/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;22-21(23,24)15-9-7-13(8-10-15)12-14-4-3-5-16-18(14)19(20(27)28)25-26(16)17-6-1-2-11-29-17;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38);3-5,7-10,17H,1-2,6,11-12H2,(H,27,28);3-7H,11H2,1-2H3/t19-,26?;;7-/m0.0/s1
InChIKeyRBUOKISKIQOSCK-BWHWBBMVSA-N
MW1149.20 g/mol
LogP13.16
Rot. Bonds13

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

methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (PubChem CID 167654686) has the molecular formula C62H62F6N6O9 and a molecular weight of 1149.20 g/mol. Its IUPAC name is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
PubChem CID167654686
Molecular FormulaC62H62F6N6O9
Molecular Weight1149.20 g/mol
Exact Mass1148.45
IUPAC Namemethyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C31H30F3N3O4.C21H19F3N2O3.C10H13NO2/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;22-21(23,24)15-9-7-13(8-10-15)12-14-4-3-5-16-18(14)19(20(27)28)25-26(16)17-6-1-2-11-29-17;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38);3-5,7-10,17H,1-2,6,11-12H2,(H,27,28);3-7H,11H2,1-2H3/t19-,26?;;7-/m0.0/s1
InChIKeyRBUOKISKIQOSCK-BWHWBBMVSA-N
XLogP13.16
TPSA199.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.20
LogP ≤ 513.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid 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
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid
CID 87301709
1-(2-Morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
CID 151242282
6-[2-Methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid
CID 151957409
1-(2-Morpholin-4-ylethyl)-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
CID 152215660
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
4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390729
4-[1-[[2-Ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The IUPAC name of methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (CID 167654686) is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.
What is the SMILES notation for methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The canonical SMILES for methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The InChIKey is RBUOKISKIQOSCK-BWHWBBMVSA-N. The full InChI is InChI=1S/C31H30F3N3O4.C21H19F3N2O3.C10H13NO2/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;22-21(23,24)15-9-7-13(8-10-15)12-14-4-3-5-16-18(14)19(20(27)28)25-26(16)17-6-1-2-11-29-17;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38);3-5,7-10,17H,1-2,6,11-12H2,(H,27,28);3-7H,11H2,1-2H3/t19-,26?;;7-/m0.0/s1.
What are the key properties of methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid has a molecular weight of 1149.20 g/mol, XLogP of 13.16, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 167654686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).