2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C102H99Br2ClF16N20O21 — CID 158284277

About 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 158284277) has the molecular formula C102H99Br2ClF16N20O21 and a molecular weight of 2440.26 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

• Compound Name: 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• PubChem CID: 158284277
• Molecular Formula: C102H99Br2ClF16N20O21
• Molecular Weight: 2440.26 g/mol
• Exact Mass: 2436.51
• IUPAC Name: 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• SMILES: COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(C)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.FC(F)(F)c1cc(Cn2nccn2)cnc1Cl
• InChI: InChI=1S/C29H26BrF4N5O6.C28H24BrF4N5O6.C22H23F4N5O5.C14H20FNO4.C9H6ClF3N4/c1-42-15-20(16-43-2)39(27(40)18-4-6-19(30)7-5-18)24-12-23(31)25(11-21(24)28(41)44-3)45-26-22(29(32,33)34)10-17(13-35-26)14-38-36-8-9-37-38;1-42-14-19(15-43-2)38(26(39)17-3-5-18(29)6-4-17)23-11-22(30)24(10-20(23)27(40)41)44-25-21(28(31,32)33)9-16(12-34-25)13-37-35-7-8-36-37;1-33-11-14(12-34-2)30-18-8-17(23)19(7-15(18)21(32)35-3)36-20-16(22(24,25)26)6-13(9-27-20)10-31-28-4-5-29-31;1-9-5-11(14(17)20-4)13(6-12(9)15)16-10(7-18-2)8-19-3;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17/h4-13,20H,14-16H2,1-3H3;3-12,19H,13-15H2,1-2H3,(H,40,41);4-9,14,30H,10-12H2,1-3H3;5-6,10,16H,7-8H2,1-4H3;1-4H,5H2
• InChIKey: GKOWVFWVCDILIJ-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 456.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 44
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2440.26
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The IUPAC name of 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 158284277) is 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

What is the SMILES notation for 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The canonical SMILES for 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(C)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.FC(F)(F)c1cc(Cn2nccn2)cnc1Cl.

What is the InChIKey of 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The InChIKey is GKOWVFWVCDILIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrF4N5O6.C28H24BrF4N5O6.C22H23F4N5O5.C14H20FNO4.C9H6ClF3N4/c1-42-15-20(16-43-2)39(27(40)18-4-6-19(30)7-5-18)24-12-23(31)25(11-21(24)28(41)44-3)45-26-22(29(32,33)34)10-17(13-35-26)14-38-36-8-9-37-38;1-42-14-19(15-43-2)38(26(39)17-3-5-18(29)6-4-17)23-11-22(30)24(10-20(23)27(40)41)44-25-21(28(31,32)33)9-16(12-34-25)13-37-35-7-8-36-37;1-33-11-14(12-34-2)30-18-8-17(23)19(7-15(18)21(32)35-3)36-20-16(22(24,25)26)6-13(9-27-20)10-31-28-4-5-29-31;1-9-5-11(14(17)20-4)13(6-12(9)15)16-10(7-18-2)8-19-3;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17/h4-13,20H,14-16H2,1-3H3;3-12,19H,13-15H2,1-2H3,(H,40,41);4-9,14,30H,10-12H2,1-3H3;5-6,10,16H,7-8H2,1-4H3;1-4H,5H2.

What are the key properties of 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 2440.26 g/mol, XLogP of 18.89, 44 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 158284277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).