2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate

C100H126F9N15O21 — CID 159335883

About 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate

2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate (PubChem CID 159335883) has the molecular formula C100H126F9N15O21 and a molecular weight of 2045.17 g/mol. Its IUPAC name is 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate
• PubChem CID: 159335883
• Molecular Formula: C100H126F9N15O21
• Molecular Weight: 2045.17 g/mol
• Exact Mass: 2043.91
• IUPAC Name: 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate
• SMILES: C.CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)OC(C)(C)C)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2cccc(C(F)(F)F)c2N)nc1.COC(=O)c1ccc(NC(=O)[C@@H](CC2CCCCC2)n2cnc3c(C(F)(F)F)cccc3c2=O)nc1.Nc1c(C(=O)O)cccc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O4.C24H27F3N4O4.C21H31N3O5.C14H25NO4.C8H6F3NO2.C7H8N2O2.CH4/c1-36-24(35)16-10-11-20(29-13-16)31-22(33)19(12-15-6-3-2-4-7-15)32-14-30-21-17(23(32)34)8-5-9-18(21)25(26,27)28;1-35-23(34)15-10-11-19(29-13-15)31-22(33)18(12-14-6-3-2-4-7-14)30-21(32)16-8-5-9-17(20(16)28)24(25,26)27;1-21(2,3)29-20(27)23-16(12-14-8-6-5-7-9-14)18(25)24-17-11-10-15(13-22-17)19(26)28-4;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14;1-11-7(10)5-2-3-6(8)9-4-5;/h5,8-11,13-15,19H,2-4,6-7,12H2,1H3,(H,29,31,33);5,8-11,13-14,18H,2-4,6-7,12,28H2,1H3,(H,30,32)(H,29,31,33);10-11,13-14,16H,5-9,12H2,1-4H3,(H,23,27)(H,22,24,25);10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);1-3H,12H2,(H,13,14);2-4H,1H3,(H2,8,9);1H4/t19-;;;;;;/m1....../s1
• InChIKey: LFNILDQAUIBCRI-JHBGECILSA-N
• XLogP: 18.60
• TPSA: 537.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.17
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate?

The IUPAC name of 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate (CID 159335883) is 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate.

What is the SMILES notation for 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate?

The canonical SMILES for 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate is C.CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)OC(C)(C)C)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2cccc(C(F)(F)F)c2N)nc1.COC(=O)c1ccc(NC(=O)[C@@H](CC2CCCCC2)n2cnc3c(C(F)(F)F)cccc3c2=O)nc1.Nc1c(C(=O)O)cccc1C(F)(F)F.

What is the InChIKey of 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate?

The InChIKey is LFNILDQAUIBCRI-JHBGECILSA-N. The full InChI is InChI=1S/C25H25F3N4O4.C24H27F3N4O4.C21H31N3O5.C14H25NO4.C8H6F3NO2.C7H8N2O2.CH4/c1-36-24(35)16-10-11-20(29-13-16)31-22(33)19(12-15-6-3-2-4-7-15)32-14-30-21-17(23(32)34)8-5-9-18(21)25(26,27)28;1-35-23(34)15-10-11-19(29-13-15)31-22(33)18(12-14-6-3-2-4-7-14)30-21(32)16-8-5-9-17(20(16)28)24(25,26)27;1-21(2,3)29-20(27)23-16(12-14-8-6-5-7-9-14)18(25)24-17-11-10-15(13-22-17)19(26)28-4;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14;1-11-7(10)5-2-3-6(8)9-4-5;/h5,8-11,13-15,19H,2-4,6-7,12H2,1H3,(H,29,31,33);5,8-11,13-14,18H,2-4,6-7,12,28H2,1H3,(H,30,32)(H,29,31,33);10-11,13-14,16H,5-9,12H2,1-4H3,(H,23,27)(H,22,24,25);10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);1-3H,12H2,(H,13,14);2-4H,1H3,(H2,8,9);1H4/t19-;;;;;;/m1....../s1.

What are the key properties of 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate?

2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 2045.17 g/mol, XLogP of 18.60, 25 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 159335883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).