2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate

C₈₇H₁₂₂Cl₄FN₁₅O₁₀S₂ — CID 158812767

About 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate

2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate (PubChem CID 158812767) has the molecular formula C₈₇H₁₂₂Cl₄FN₁₅O₁₀S₂ and a molecular weight of 1762.97 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate
• PubChem CID: 158812767
• Molecular Formula: C₈₇H₁₂₂Cl₄FN₁₅O₁₀S₂
• Molecular Weight: 1762.97 g/mol
• Exact Mass: 1759.77
• IUPAC Name: 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate
• SMILES: CCOC(=O)CCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCOC(=O)CCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(CC2CCCCC2)C(=O)Nc2ccc(F)cc2)CC1
• InChI: InChI=1S/C30H40Cl2FN5O2.C29H42ClN5O4S.C28H40ClN5O4S/c1-20-18-26(31)36-28(32)27(20)29(39)34-15-12-21(2)37-16-13-25(14-17-37)38(19-22-6-4-3-5-7-22)30(40)35-24-10-8-23(33)9-11-24;1-5-39-26(36)7-6-12-32-29(38)35(18-23-11-16-40-19-23)24-9-14-34(15-10-24)21(3)8-13-31-28(37)27-20(2)17-25(30)33-22(27)4;1-5-38-25(35)7-12-31-28(37)34(17-22-10-15-39-18-22)23-8-13-33(14-9-23)20(3)6-11-30-27(36)26-19(2)16-24(29)32-21(26)4/h8-11,18,21-22,25H,3-7,12-17,19H2,1-2H3,(H,34,39)(H,35,40);11,16-17,19,21,24H,5-10,12-15,18H2,1-4H3,(H,31,37)(H,32,38);10,15-16,18,20,23H,5-9,11-14,17H2,1-4H3,(H,30,36)(H,31,37)/t2*21-;20-/m111/s1
• InChIKey: IUWWBIURMBMDTJ-BFFXDWNNSA-N
• XLogP: 16.42
• TPSA: 285.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1762.97
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate?

The IUPAC name of 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate (CID 158812767) is 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate.

What is the SMILES notation for 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate?

The canonical SMILES for 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate is CCOC(=O)CCCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCOC(=O)CCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(CC2CCCCC2)C(=O)Nc2ccc(F)cc2)CC1.

What is the InChIKey of 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate?

The InChIKey is IUWWBIURMBMDTJ-BFFXDWNNSA-N. The full InChI is InChI=1S/C30H40Cl2FN5O2.C29H42ClN5O4S.C28H40ClN5O4S/c1-20-18-26(31)36-28(32)27(20)29(39)34-15-12-21(2)37-16-13-25(14-17-37)38(19-22-6-4-3-5-7-22)30(40)35-24-10-8-23(33)9-11-24;1-5-39-26(36)7-6-12-32-29(38)35(18-23-11-16-40-19-23)24-9-14-34(15-10-24)21(3)8-13-31-28(37)27-20(2)17-25(30)33-22(27)4;1-5-38-25(35)7-12-31-28(37)34(17-22-10-15-39-18-22)23-8-13-33(14-9-23)20(3)6-11-30-27(36)26-19(2)16-24(29)32-21(26)4/h8-11,18,21-22,25H,3-7,12-17,19H2,1-2H3,(H,34,39)(H,35,40);11,16-17,19,21,24H,5-10,12-15,18H2,1-4H3,(H,31,37)(H,32,38);10,15-16,18,20,23H,5-9,11-14,17H2,1-4H3,(H,30,36)(H,31,37)/t2*21-;20-/m111/s1.

What are the key properties of 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate?

2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate has a molecular weight of 1762.97 g/mol, XLogP of 16.42, 34 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(3R)-3-[4-[cyclohexylmethyl-[(4-fluorophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]butanoate;ethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 158812767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158812767 — identifiers, structure, computed properties (public domain)

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