1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

C131H174F8N12O17 — CID 160596075

About 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (PubChem CID 160596075) has the molecular formula C131H174F8N12O17 and a molecular weight of 2340.88 g/mol. Its IUPAC name is 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
• PubChem CID: 160596075
• Molecular Formula: C131H174F8N12O17
• Molecular Weight: 2340.88 g/mol
• Exact Mass: 2339.30
• IUPAC Name: 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
• SMILES: CCCCO[C@H]1CCN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2C[C@@H](OCC)CCN2)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](OCC3CC3)CCN2)c1.COC[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](Oc3ccccc3)CN2)c1
• InChI: InChI=1S/C34H39F2N3O5.C33H45F2N3O4.C33H47F2N3O4.C31H43F2N3O4/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28;1-4-10-38(11-5-2)33(41)25-13-21(3)12-24(17-25)32(40)37-30(16-23-14-26(34)18-27(35)15-23)31(39)29-19-28(8-9-36-29)42-20-22-6-7-22;1-5-8-13-42-28-9-10-36-29(21-28)31(39)30(18-23-16-26(34)20-27(35)17-23)37-32(40)24-14-22(4)15-25(19-24)33(41)38(11-6-2)12-7-3;1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41);12-15,17-18,22,28-31,36,39H,4-11,16,19-20H2,1-3H3,(H,37,40);14-17,19-20,28-31,36,39H,5-13,18,21H2,1-4H3,(H,37,40);12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t27-,29-,30-,31+,32-;2*28-,29+,30-,31+;26-,27?,28-,29+/m1000/s1
• InChIKey: RDQNELVIBKAUJB-FWZNPDMLSA-N
• XLogP: 18.39
• TPSA: 372.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 53
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.88
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The IUPAC name of 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (CID 160596075) is 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

What is the SMILES notation for 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The canonical SMILES for 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is CCCCO[C@H]1CCN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2C[C@@H](OCC)CCN2)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](OCC3CC3)CCN2)c1.COC[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](Oc3ccccc3)CN2)c1.

What is the InChIKey of 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

The InChIKey is RDQNELVIBKAUJB-FWZNPDMLSA-N. The full InChI is InChI=1S/C34H39F2N3O5.C33H45F2N3O4.C33H47F2N3O4.C31H43F2N3O4/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28;1-4-10-38(11-5-2)33(41)25-13-21(3)12-24(17-25)32(40)37-30(16-23-14-26(34)18-27(35)15-23)31(39)29-19-28(8-9-36-29)42-20-22-6-7-22;1-5-8-13-42-28-9-10-36-29(21-28)31(39)30(18-23-16-26(34)20-27(35)17-23)37-32(40)24-14-22(4)15-25(19-24)33(41)38(11-6-2)12-7-3;1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41);12-15,17-18,22,28-31,36,39H,4-11,16,19-20H2,1-3H3,(H,37,40);14-17,19-20,28-31,36,39H,5-13,18,21H2,1-4H3,(H,37,40);12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t27-,29-,30-,31+,32-;2*28-,29+,30-,31+;26-,27?,28-,29+/m1000/s1.

What are the key properties of 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?

1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide has a molecular weight of 2340.88 g/mol, XLogP of 18.39, 53 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R,2S)-1-[(2R,4S)-4-butoxypiperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-1-[(2R,4S)-4-(cyclopropylmethoxy)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(4S)-4-ethoxypiperidin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is sourced from PubChem (CID 160596075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).