2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C131H153F15N10O28 — CID 158362730

About 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 158362730) has the molecular formula C131H153F15N10O28 and a molecular weight of 2600.68 g/mol. Its IUPAC name is 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

• Compound Name: 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• PubChem CID: 158362730
• Molecular Formula: C131H153F15N10O28
• Molecular Weight: 2600.68 g/mol
• Exact Mass: 2599.06
• IUPAC Name: 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• SMILES: C=CCOCC(COCC=C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O.C=CCOCC(COCC=C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)OC.C=CCOCC(COCC=C)Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)OC.CCCOCC(COCCC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1NC(CO)CO
• InChI: InChI=1S/C31H37F3N2O6.C30H39F3N2O6.C30H35F3N2O6.C23H25F3N2O5.C17H17F3N2O5/c1-5-16-40-19-23(20-41-17-6-2)36(29(37)22-11-9-21(3)10-12-22)27-14-13-24(18-25(27)30(38)39-4)42-28-26(31(32,33)34)8-7-15-35-28;2*1-4-15-39-18-22(19-40-16-5-2)35(28(36)21-10-8-20(3)9-11-21)26-13-12-23(17-24(26)29(37)38)41-27-25(30(31,32)33)7-6-14-34-27;1-4-11-31-14-16(15-32-12-5-2)28-20-9-8-17(13-18(20)22(29)30-3)33-21-19(23(24,25)26)7-6-10-27-21;1-26-16(25)12-7-11(4-5-14(12)22-10(8-23)9-24)27-15-13(17(18,19)20)3-2-6-21-15/h5-8,13-15,18,21-23H,1-2,9-12,16-17,19-20H2,3-4H3;6-7,12-14,17,20-22H,4-5,8-11,15-16,18-19H2,1-3H3,(H,37,38);4-7,12-14,17,20-22H,1-2,8-11,15-16,18-19H2,3H3,(H,37,38);4-10,13,16,28H,1-2,11-12,14-15H2,3H3;2-7,10,22-24H,8-9H2,1H3
• InChIKey: GTQVRYOAFARIJG-UHFFFAOYSA-N
• XLogP: 27.42
• TPSA: 463.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 62
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2600.68
LogP ≤ 5	27.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The IUPAC name of 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 158362730) is 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

What is the SMILES notation for 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The canonical SMILES for 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is C=CCOCC(COCC=C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O.C=CCOCC(COCC=C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)OC.C=CCOCC(COCC=C)Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)OC.CCCOCC(COCCC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1NC(CO)CO.

What is the InChIKey of 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The InChIKey is GTQVRYOAFARIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O6.C30H39F3N2O6.C30H35F3N2O6.C23H25F3N2O5.C17H17F3N2O5/c1-5-16-40-19-23(20-41-17-6-2)36(29(37)22-11-9-21(3)10-12-22)27-14-13-24(18-25(27)30(38)39-4)42-28-26(31(32,33)34)8-7-15-35-28;2*1-4-15-39-18-22(19-40-16-5-2)35(28(36)21-10-8-20(3)9-11-21)26-13-12-23(17-24(26)29(37)38)41-27-25(30(31,32)33)7-6-14-34-27;1-4-11-31-14-16(15-32-12-5-2)28-20-9-8-17(13-18(20)22(29)30-3)33-21-19(23(24,25)26)7-6-10-27-21;1-26-16(25)12-7-11(4-5-14(12)22-10(8-23)9-24)27-15-13(17(18,19)20)3-2-6-21-15/h5-8,13-15,18,21-23H,1-2,9-12,16-17,19-20H2,3-4H3;6-7,12-14,17,20-22H,4-5,8-11,15-16,18-19H2,1-3H3,(H,37,38);4-7,12-14,17,20-22H,1-2,8-11,15-16,18-19H2,3H3,(H,37,38);4-10,13,16,28H,1-2,11-12,14-15H2,3H3;2-7,10,22-24H,8-9H2,1H3.

What are the key properties of 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 2600.68 g/mol, XLogP of 27.42, 62 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 158362730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).