(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate

C200H161Cl2F39N18O22 — CID 160732465

IUPAC(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.CCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(OC(F)(F)C(F)F)c(F)c3)c(F)c2)nc1.CCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(F)cc3)c(F)c2)nc1.CCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)c(F)c3)c(F)c2)nc1.CCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OC(F)F)cc3)c(F)c2)nc1.CCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(C)c(F)c3)c(F)c2)nc1.CCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)nc1.Cc1cnc(-c2cc(F)c(C(=O)Oc3ccc(OC(F)F)c(F)c3)c(F)c2)nc1.O=C(Oc1ccc(Cl)c(F)c1)c1ccc(-c2ncc(CCCCF)cn2)cc1F
InChIInChI=1S/C25H21F7N2O3.C24H21F5N2O2.C23H21F3N2O3.C23H22F2N2O2.C22H18ClF3N2O2.C22H18F4N2O2.C21H16ClF3N2O2.C21H13F7N2O3.C19H11F5N2O3/c1-2-3-4-5-6-14-12-33-22(34-13-14)15-9-18(27)21(19(28)10-15)23(35)36-16-7-8-20(17(26)11-16)37-25(31,32)24(29)30;1-2-3-4-5-6-7-14-12-30-23(31-13-14)15-8-17(25)21(18(26)9-15)24(32)33-16-10-19(27)22(29)20(28)11-16;1-2-3-4-5-15-13-27-21(28-14-15)16-6-11-19(20(24)12-16)22(29)30-17-7-9-18(10-8-17)31-23(25)26;1-2-3-4-5-6-16-14-26-22(27-15-16)17-7-12-20(21(25)13-17)23(28)29-19-10-8-18(24)9-11-19;1-2-3-4-5-13-11-27-21(28-12-13)14-8-18(25)20(19(26)9-14)22(29)30-15-6-7-16(23)17(24)10-15;1-3-4-5-13-10-27-21(28-11-13)14-6-18(25)20(19(26)7-14)22(29)30-15-8-16(23)12(2)17(24)9-15;22-17-7-5-15(10-19(17)25)29-21(28)16-6-4-14(9-18(16)24)20-26-11-13(12-27-20)3-1-2-8-23;1-2-3-10-8-29-19(30-9-10)11-4-13(22)17(14(23)5-11)20(31)32-12-6-15(24)18(16(25)7-12)33-21(26,27)28;1-9-7-25-17(26-8-9)10-4-13(21)16(14(22)5-10)18(27)28-11-2-3-15(12(20)6-11)29-19(23)24/h7-13,24H,2-6H2,1H3;8-13H,2-7H2,1H3;6-14,23H,2-5H2,1H3;7-15H,2-6H2,1H3;6-12H,2-5H2,1H3;6-11H,3-5H2,1-2H3;4-7,9-12H,1-3,8H2;4-9H,2-3H2,1H3;2-8,19H,1H3
InChIKeyRUNHJMJLIQIETJ-UHFFFAOYSA-N
MW3980.42 g/mol
LogP53.09
Rot. Bonds68

About (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate

(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate (PubChem CID 160732465) has the molecular formula C200H161Cl2F39N18O22 and a molecular weight of 3980.42 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
PubChem CID160732465
Molecular FormulaC200H161Cl2F39N18O22
Molecular Weight3980.42 g/mol
Exact Mass3977.08
IUPAC Name(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.CCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(OC(F)(F)C(F)F)c(F)c3)c(F)c2)nc1.CCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(F)cc3)c(F)c2)nc1.CCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)c(F)c3)c(F)c2)nc1.CCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OC(F)F)cc3)c(F)c2)nc1.CCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(C)c(F)c3)c(F)c2)nc1.CCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)nc1.Cc1cnc(-c2cc(F)c(C(=O)Oc3ccc(OC(F)F)c(F)c3)c(F)c2)nc1.O=C(Oc1ccc(Cl)c(F)c1)c1ccc(-c2ncc(CCCCF)cn2)cc1F
InChIInChI=1S/C25H21F7N2O3.C24H21F5N2O2.C23H21F3N2O3.C23H22F2N2O2.C22H18ClF3N2O2.C22H18F4N2O2.C21H16ClF3N2O2.C21H13F7N2O3.C19H11F5N2O3/c1-2-3-4-5-6-14-12-33-22(34-13-14)15-9-18(27)21(19(28)10-15)23(35)36-16-7-8-20(17(26)11-16)37-25(31,32)24(29)30;1-2-3-4-5-6-7-14-12-30-23(31-13-14)15-8-17(25)21(18(26)9-15)24(32)33-16-10-19(27)22(29)20(28)11-16;1-2-3-4-5-15-13-27-21(28-14-15)16-6-11-19(20(24)12-16)22(29)30-17-7-9-18(10-8-17)31-23(25)26;1-2-3-4-5-6-16-14-26-22(27-15-16)17-7-12-20(21(25)13-17)23(28)29-19-10-8-18(24)9-11-19;1-2-3-4-5-13-11-27-21(28-12-13)14-8-18(25)20(19(26)9-14)22(29)30-15-6-7-16(23)17(24)10-15;1-3-4-5-13-10-27-21(28-11-13)14-6-18(25)20(19(26)7-14)22(29)30-15-8-16(23)12(2)17(24)9-15;22-17-7-5-15(10-19(17)25)29-21(28)16-6-4-14(9-18(16)24)20-26-11-13(12-27-20)3-1-2-8-23;1-2-3-10-8-29-19(30-9-10)11-4-13(22)17(14(23)5-11)20(31)32-12-6-15(24)18(16(25)7-12)33-21(26,27)28;1-9-7-25-17(26-8-9)10-4-13(21)16(14(22)5-10)18(27)28-11-2-3-15(12(20)6-11)29-19(23)24/h7-13,24H,2-6H2,1H3;8-13H,2-7H2,1H3;6-14,23H,2-5H2,1H3;7-15H,2-6H2,1H3;6-12H,2-5H2,1H3;6-11H,3-5H2,1-2H3;4-7,9-12H,1-3,8H2;4-9H,2-3H2,1H3;2-8,19H,1H3
InChIKeyRUNHJMJLIQIETJ-UHFFFAOYSA-N
XLogP53.09
TPSA505.64 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds68
Heavy Atoms281
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003980.42
LogP ≤ 553.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate (CID 160732465) is (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate is CCCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.CCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(OC(F)(F)C(F)F)c(F)c3)c(F)c2)nc1.CCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(F)cc3)c(F)c2)nc1.CCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)c(F)c3)c(F)c2)nc1.CCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OC(F)F)cc3)c(F)c2)nc1.CCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(C)c(F)c3)c(F)c2)nc1.CCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)nc1.Cc1cnc(-c2cc(F)c(C(=O)Oc3ccc(OC(F)F)c(F)c3)c(F)c2)nc1.O=C(Oc1ccc(Cl)c(F)c1)c1ccc(-c2ncc(CCCCF)cn2)cc1F.
What is the InChIKey of (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The InChIKey is RUNHJMJLIQIETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N2O3.C24H21F5N2O2.C23H21F3N2O3.C23H22F2N2O2.C22H18ClF3N2O2.C22H18F4N2O2.C21H16ClF3N2O2.C21H13F7N2O3.C19H11F5N2O3/c1-2-3-4-5-6-14-12-33-22(34-13-14)15-9-18(27)21(19(28)10-15)23(35)36-16-7-8-20(17(26)11-16)37-25(31,32)24(29)30;1-2-3-4-5-6-7-14-12-30-23(31-13-14)15-8-17(25)21(18(26)9-15)24(32)33-16-10-19(27)22(29)20(28)11-16;1-2-3-4-5-15-13-27-21(28-14-15)16-6-11-19(20(24)12-16)22(29)30-17-7-9-18(10-8-17)31-23(25)26;1-2-3-4-5-6-16-14-26-22(27-15-16)17-7-12-20(21(25)13-17)23(28)29-19-10-8-18(24)9-11-19;1-2-3-4-5-13-11-27-21(28-12-13)14-8-18(25)20(19(26)9-14)22(29)30-15-6-7-16(23)17(24)10-15;1-3-4-5-13-10-27-21(28-11-13)14-6-18(25)20(19(26)7-14)22(29)30-15-8-16(23)12(2)17(24)9-15;22-17-7-5-15(10-19(17)25)29-21(28)16-6-4-14(9-18(16)24)20-26-11-13(12-27-20)3-1-2-8-23;1-2-3-10-8-29-19(30-9-10)11-4-13(22)17(14(23)5-11)20(31)32-12-6-15(24)18(16(25)7-12)33-21(26,27)28;1-9-7-25-17(26-8-9)10-4-13(21)16(14(22)5-10)18(27)28-11-2-3-15(12(20)6-11)29-19(23)24/h7-13,24H,2-6H2,1H3;8-13H,2-7H2,1H3;6-14,23H,2-5H2,1H3;7-15H,2-6H2,1H3;6-12H,2-5H2,1H3;6-11H,3-5H2,1-2H3;4-7,9-12H,1-3,8H2;4-9H,2-3H2,1H3;2-8,19H,1H3.
What are the key properties of (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate has a molecular weight of 3980.42 g/mol, XLogP of 53.09, 68 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(4-chloro-3-fluorophenyl) 2-fluoro-4-[5-(4-fluorobutyl)pyrimidin-2-yl]benzoate;[4-(difluoromethoxy)-3-fluorophenyl] 2,6-difluoro-4-(5-methylpyrimidin-2-yl)benzoate;[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate;(3,5-difluoro-4-methylphenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate;[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzoate;(4-fluorophenyl) 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate;[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl] 2,6-difluoro-4-(5-hexylpyrimidin-2-yl)benzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 160732465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).