3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C115H142F8N12O13 — CID 159668929

About 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 159668929) has the molecular formula C115H142F8N12O13 and a molecular weight of 2052.46 g/mol. Its IUPAC name is 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 159668929
• Molecular Formula: C115H142F8N12O13
• Molecular Weight: 2052.46 g/mol
• Exact Mass: 2051.07
• IUPAC Name: 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CC(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C)CN2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)c1.CC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C)CN2)c1.CC[C@H]1CCCN1C(=O)c1cncc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C)CN2)c1
• InChI: InChI=1S/C35H43F2N3O4.C29H37F2N3O3.C27H34F2N4O3.C24H28F2N2O3/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24;1-4-24-6-5-7-34(24)29(37)21-9-17(2)8-20(14-21)28(36)33-26(27(35)25-10-18(3)16-32-25)13-19-11-22(30)15-23(31)12-19;1-3-22-5-4-6-33(22)27(36)19-11-18(14-30-15-19)26(35)32-24(25(34)23-7-16(2)13-31-23)10-17-8-20(28)12-21(29)9-17;1-13-4-17(15(3)29)10-18(5-13)24(31)28-22(23(30)21-6-14(2)12-27-21)9-16-7-19(25)11-20(26)8-16/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42);8-9,11-12,14-15,18,24-27,32,35H,4-7,10,13,16H2,1-3H3,(H,33,36);8-9,11-12,14-16,22-25,31,34H,3-7,10,13H2,1-2H3,(H,32,35);4-5,7-8,10-11,14,21-23,27,30H,6,9,12H2,1-3H3,(H,28,31)/t30-,31-,32+,33-;18-,24+,25-,26+,27-;16-,22+,23-,24+,25-;14-,21-,22+,23-/m1111/s1
• InChIKey: MTTODYKGFAKEDD-CIQNXIRMSA-N
• XLogP: 15.42
• TPSA: 345.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.46
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 159668929) is 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CC(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C)CN2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)c1.CC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C)CN2)c1.CC[C@H]1CCCN1C(=O)c1cncc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C)CN2)c1.

What is the InChIKey of 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is MTTODYKGFAKEDD-CIQNXIRMSA-N. The full InChI is InChI=1S/C35H43F2N3O4.C29H37F2N3O3.C27H34F2N4O3.C24H28F2N2O3/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24;1-4-24-6-5-7-34(24)29(37)21-9-17(2)8-20(14-21)28(36)33-26(27(35)25-10-18(3)16-32-25)13-19-11-22(30)15-23(31)12-19;1-3-22-5-4-6-33(22)27(36)19-11-18(14-30-15-19)26(35)32-24(25(34)23-7-16(2)13-31-23)10-17-8-20(28)12-21(29)9-17;1-13-4-17(15(3)29)10-18(5-13)24(31)28-22(23(30)21-6-14(2)12-27-21)9-16-7-19(25)11-20(26)8-16/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42);8-9,11-12,14-15,18,24-27,32,35H,4-7,10,13,16H2,1-3H3,(H,33,36);8-9,11-12,14-16,22-25,31,34H,3-7,10,13H2,1-2H3,(H,32,35);4-5,7-8,10-11,14,21-23,27,30H,6,9,12H2,1-3H3,(H,28,31)/t30-,31-,32+,33-;18-,24+,25-,26+,27-;16-,22+,23-,24+,25-;14-,21-,22+,23-/m1111/s1.

What are the key properties of 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 2052.46 g/mol, XLogP of 15.42, 37 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-methylpyrrolidin-2-yl]propan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 159668929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).