4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate

C122H128Br3Cl2F24N11O22 — CID 159520055

About 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate

4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate (PubChem CID 159520055) has the molecular formula C122H128Br3Cl2F24N11O22 and a molecular weight of 2866.99 g/mol. Its IUPAC name is 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate.

Molecular Properties

• Compound Name: 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate
• PubChem CID: 159520055
• Molecular Formula: C122H128Br3Cl2F24N11O22
• Molecular Weight: 2866.99 g/mol
• Exact Mass: 2861.58
• IUPAC Name: 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate
• SMILES: COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(CC3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)Nc1cc(F)c(C)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)OC.FC1(F)CCCN(Cc2cnc(Cl)c(C(F)(F)F)c2)C1.O=C(Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C33H33BrF6N2O6.C31H30BrF6N3O6.C25H29F6N3O5.C14H20FNO4.C12H12ClF5N2.C7H4BrClO/c1-45-17-23(18-46-2)42(30(43)21-6-8-22(34)9-7-21)27-14-26(35)28(13-24(27)31(44)47-3)48-29-25(33(38,39)40)12-20(16-41-29)11-19-5-4-10-32(36,37)15-19;1-45-15-21(16-46-2)41(28(42)19-4-6-20(32)7-5-19)25-12-24(33)26(11-22(25)29(43)44)47-27-23(31(36,37)38)10-18(13-39-27)14-40-9-3-8-30(34,35)17-40;1-36-12-16(13-37-2)33-20-9-19(26)21(8-17(20)23(35)38-3)39-22-18(25(29,30)31)7-15(10-32-22)11-34-6-4-5-24(27,28)14-34;1-9-5-11(14(17)20-4)13(6-12(9)15)16-10(7-18-2)8-19-3;13-10-9(12(16,17)18)4-8(5-19-10)6-20-3-1-2-11(14,15)7-20;8-6-3-1-5(2-4-6)7(9)10/h6-9,12-14,16,19,23H,4-5,10-11,15,17-18H2,1-3H3;4-7,10-13,21H,3,8-9,14-17H2,1-2H3,(H,43,44);7-10,16,33H,4-6,11-14H2,1-3H3;5-6,10,16H,7-8H2,1-4H3;4-5H,1-3,6-7H2;1-4H
• InChIKey: MBRSIDKNTAMVQF-UHFFFAOYSA-N
• XLogP: 29.22
• TPSA: 360.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2866.99
LogP ≤ 5	29.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate?

The IUPAC name of 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate (CID 159520055) is 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate.

What is the SMILES notation for 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate?

The canonical SMILES for 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate is COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(CC3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)N(C(=O)c1ccc(Br)cc1)c1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)Nc1cc(F)c(C)cc1C(=O)OC.COCC(COC)Nc1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)OC.FC1(F)CCCN(Cc2cnc(Cl)c(C(F)(F)F)c2)C1.O=C(Cl)c1ccc(Br)cc1.

What is the InChIKey of 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate?

The InChIKey is MBRSIDKNTAMVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrF6N2O6.C31H30BrF6N3O6.C25H29F6N3O5.C14H20FNO4.C12H12ClF5N2.C7H4BrClO/c1-45-17-23(18-46-2)42(30(43)21-6-8-22(34)9-7-21)27-14-26(35)28(13-24(27)31(44)47-3)48-29-25(33(38,39)40)12-20(16-41-29)11-19-5-4-10-32(36,37)15-19;1-45-15-21(16-46-2)41(28(42)19-4-6-20(32)7-5-19)25-12-24(33)26(11-22(25)29(43)44)47-27-23(31(36,37)38)10-18(13-39-27)14-40-9-3-8-30(34,35)17-40;1-36-12-16(13-37-2)33-20-9-19(26)21(8-17(20)23(35)38-3)39-22-18(25(29,30)31)7-15(10-32-22)11-34-6-4-5-24(27,28)14-34;1-9-5-11(14(17)20-4)13(6-12(9)15)16-10(7-18-2)8-19-3;13-10-9(12(16,17)18)4-8(5-19-10)6-20-3-1-2-11(14,15)7-20;8-6-3-1-5(2-4-6)7(9)10/h6-9,12-14,16,19,23H,4-5,10-11,15,17-18H2,1-3H3;4-7,10-13,21H,3,8-9,14-17H2,1-2H3,(H,43,44);7-10,16,33H,4-6,11-14H2,1-3H3;5-6,10,16H,7-8H2,1-4H3;4-5H,1-3,6-7H2;1-4H.

What are the key properties of 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate?

4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate has a molecular weight of 2866.99 g/mol, XLogP of 29.22, 45 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzoyl chloride;2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-[(4-bromobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluorocyclohexyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)-4-fluorobenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate is sourced from PubChem (CID 159520055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).