(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

C176H202F3N27O19S2 — CID 159321395

IUPAC(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC=C(C)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(-c5ccccc5F)c4)C3)CC2)cc1.CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(-c5ccc(F)cc5)c4)C3)CC2)cc1.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCC(C#Cc4ccccc4)CC3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4nc5ccccc5s4)CC3)C2)ccc1O.Cc1cnc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(C(C)C)c4)C3)CC2)s1.O=C(Nc1ccc(O)c(-c2ccc(F)cc2)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C33H33FN6O3.C32H35FN4O3.C31H33FN4O4.C29H35N3O3.C27H33N5O3S.C24H33N5O3S/c34-26-6-2-23(3-7-26)29-20-27(8-11-30(29)41)37-33(43)25-12-15-38(21-25)22-31(42)40-18-16-39(17-19-40)28-9-4-24(5-10-28)32-35-13-1-14-36-32;1-22(2)23-7-10-26(11-8-23)36-15-17-37(18-16-36)31(39)21-35-14-13-24(20-35)32(40)34-25-9-12-30(38)28(19-25)27-5-3-4-6-29(27)33;1-21(37)22-4-9-27(10-5-22)35-14-16-36(17-15-35)30(39)20-34-13-12-24(19-34)31(40)33-26-8-11-29(38)28(18-26)23-2-6-25(32)7-3-23;1-21(2)26-18-25(10-11-27(26)33)30-29(35)24-14-15-31(19-24)20-28(34)32-16-12-23(13-17-32)9-8-22-6-4-3-5-7-22;1-18(2)21-15-20(7-8-23(21)33)28-26(35)19-9-10-30(16-19)17-25(34)31-11-13-32(14-12-31)27-29-22-5-3-4-6-24(22)36-27;1-16(2)20-12-19(4-5-21(20)30)26-23(32)18-6-7-27(14-18)15-22(31)28-8-10-29(11-9-28)24-25-13-17(3)33-24/h1-11,13-14,20,25,41H,12,15-19,21-22H2,(H,37,43);3-12,19,24,38H,1,13-18,20-21H2,2H3,(H,34,40);2-11,18,24,38H,12-17,19-20H2,1H3,(H,33,40);3-7,10-11,18,21,23-24,33H,12-17,19-20H2,1-2H3,(H,30,35);3-8,15,18-19,33H,9-14,16-17H2,1-2H3,(H,28,35);4-5,12-13,16,18,30H,6-11,14-15H2,1-3H3,(H,26,32)/t25-;3*24-;19-;18-/m111111/s1
InChIKeyLDUUETIDPKURCL-NDLSXWIZSA-N
MW3120.85 g/mol
LogP23.81
Rot. Bonds38

About (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 159321395) has the molecular formula C176H202F3N27O19S2 and a molecular weight of 3120.85 g/mol. Its IUPAC name is (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID159321395
Molecular FormulaC176H202F3N27O19S2
Molecular Weight3120.85 g/mol
Exact Mass3118.51
IUPAC Name(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC=C(C)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(-c5ccccc5F)c4)C3)CC2)cc1.CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(-c5ccc(F)cc5)c4)C3)CC2)cc1.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCC(C#Cc4ccccc4)CC3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4nc5ccccc5s4)CC3)C2)ccc1O.Cc1cnc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(C(C)C)c4)C3)CC2)s1.O=C(Nc1ccc(O)c(-c2ccc(F)cc2)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C33H33FN6O3.C32H35FN4O3.C31H33FN4O4.C29H35N3O3.C27H33N5O3S.C24H33N5O3S/c34-26-6-2-23(3-7-26)29-20-27(8-11-30(29)41)37-33(43)25-12-15-38(21-25)22-31(42)40-18-16-39(17-19-40)28-9-4-24(5-10-28)32-35-13-1-14-36-32;1-22(2)23-7-10-26(11-8-23)36-15-17-37(18-16-36)31(39)21-35-14-13-24(20-35)32(40)34-25-9-12-30(38)28(19-25)27-5-3-4-6-29(27)33;1-21(37)22-4-9-27(10-5-22)35-14-16-36(17-15-35)30(39)20-34-13-12-24(19-34)31(40)33-26-8-11-29(38)28(18-26)23-2-6-25(32)7-3-23;1-21(2)26-18-25(10-11-27(26)33)30-29(35)24-14-15-31(19-24)20-28(34)32-16-12-23(13-17-32)9-8-22-6-4-3-5-7-22;1-18(2)21-15-20(7-8-23(21)33)28-26(35)19-9-10-30(16-19)17-25(34)31-11-13-32(14-12-31)27-29-22-5-3-4-6-24(22)36-27;1-16(2)20-12-19(4-5-21(20)30)26-23(32)18-6-7-27(14-18)15-22(31)28-8-10-29(11-9-28)24-25-13-17(3)33-24/h1-11,13-14,20,25,41H,12,15-19,21-22H2,(H,37,43);3-12,19,24,38H,1,13-18,20-21H2,2H3,(H,34,40);2-11,18,24,38H,12-17,19-20H2,1H3,(H,33,40);3-7,10-11,18,21,23-24,33H,12-17,19-20H2,1-2H3,(H,30,35);3-8,15,18-19,33H,9-14,16-17H2,1-2H3,(H,28,35);4-5,12-13,16,18,30H,6-11,14-15H2,1-3H3,(H,26,32)/t25-;3*24-;19-;18-/m111111/s1
InChIKeyLDUUETIDPKURCL-NDLSXWIZSA-N
XLogP23.81
TPSA522.11 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds38
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003120.85
LogP ≤ 523.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 159321395) is (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is C=C(C)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(-c5ccccc5F)c4)C3)CC2)cc1.CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(-c5ccc(F)cc5)c4)C3)CC2)cc1.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCC(C#Cc4ccccc4)CC3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4nc5ccccc5s4)CC3)C2)ccc1O.Cc1cnc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(C(C)C)c4)C3)CC2)s1.O=C(Nc1ccc(O)c(-c2ccc(F)cc2)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is LDUUETIDPKURCL-NDLSXWIZSA-N. The full InChI is InChI=1S/C33H33FN6O3.C32H35FN4O3.C31H33FN4O4.C29H35N3O3.C27H33N5O3S.C24H33N5O3S/c34-26-6-2-23(3-7-26)29-20-27(8-11-30(29)41)37-33(43)25-12-15-38(21-25)22-31(42)40-18-16-39(17-19-40)28-9-4-24(5-10-28)32-35-13-1-14-36-32;1-22(2)23-7-10-26(11-8-23)36-15-17-37(18-16-36)31(39)21-35-14-13-24(20-35)32(40)34-25-9-12-30(38)28(19-25)27-5-3-4-6-29(27)33;1-21(37)22-4-9-27(10-5-22)35-14-16-36(17-15-35)30(39)20-34-13-12-24(19-34)31(40)33-26-8-11-29(38)28(18-26)23-2-6-25(32)7-3-23;1-21(2)26-18-25(10-11-27(26)33)30-29(35)24-14-15-31(19-24)20-28(34)32-16-12-23(13-17-32)9-8-22-6-4-3-5-7-22;1-18(2)21-15-20(7-8-23(21)33)28-26(35)19-9-10-30(16-19)17-25(34)31-11-13-32(14-12-31)27-29-22-5-3-4-6-24(22)36-27;1-16(2)20-12-19(4-5-21(20)30)26-23(32)18-6-7-27(14-18)15-22(31)28-8-10-29(11-9-28)24-25-13-17(3)33-24/h1-11,13-14,20,25,41H,12,15-19,21-22H2,(H,37,43);3-12,19,24,38H,1,13-18,20-21H2,2H3,(H,34,40);2-11,18,24,38H,12-17,19-20H2,1H3,(H,33,40);3-7,10-11,18,21,23-24,33H,12-17,19-20H2,1-2H3,(H,30,35);3-8,15,18-19,33H,9-14,16-17H2,1-2H3,(H,28,35);4-5,12-13,16,18,30H,6-11,14-15H2,1-3H3,(H,26,32)/t25-;3*24-;19-;18-/m111111/s1.
What are the key properties of (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?
(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 3120.85 g/mol, XLogP of 23.81, 38 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxy-3-propan-2-ylphenyl)pyrrolidine-3-carboxamide;(3R)-N-[3-(2-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-4-hydroxyphenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(2-phenylethynyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 159321395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).