4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide

C57H67Cl2F6N5O8 — CID 158833779

About 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide

4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide (PubChem CID 158833779) has the molecular formula C57H67Cl2F6N5O8 and a molecular weight of 1135.08 g/mol. Its IUPAC name is 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide
• PubChem CID: 158833779
• Molecular Formula: C57H67Cl2F6N5O8
• Molecular Weight: 1135.08 g/mol
• Exact Mass: 1133.43
• IUPAC Name: 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide
• SMILES: CN(C)C(=O)c1ccc(OCC[C@H]2CC23CCN(C(=O)[C@](N)(c2ccccc2)C(F)(F)F)CC3)cc1Cl.COc1cccc([C@@](O)(C(=O)N2CCC(C3CCC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C30H36ClF3N2O5.C27H31ClF3N3O3/c1-35(2)27(37)25-12-11-24(18-26(25)31)41-22-9-7-19(8-10-22)20-13-15-36(16-14-20)28(38)29(39,30(32,33)34)21-5-4-6-23(17-21)40-3;1-33(2)23(35)21-9-8-20(16-22(21)28)37-15-10-19-17-25(19)11-13-34(14-12-25)24(36)26(32,27(29,30)31)18-6-4-3-5-7-18/h4-6,11-12,17-20,22,39H,7-10,13-16H2,1-3H3;3-9,16,19H,10-15,17,32H2,1-2H3/t19?,22?,29-;19-,26+/m10/s1
• InChIKey: IXJITVFCAXUMTD-RCRSZSNPSA-N
• XLogP: 10.53
• TPSA: 155.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.08
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide?

The IUPAC name of 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide (CID 158833779) is 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide.

What is the SMILES notation for 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide?

The canonical SMILES for 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide is CN(C)C(=O)c1ccc(OCC[C@H]2CC23CCN(C(=O)[C@](N)(c2ccccc2)C(F)(F)F)CC3)cc1Cl.COc1cccc([C@@](O)(C(=O)N2CCC(C3CCC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide?

The InChIKey is IXJITVFCAXUMTD-RCRSZSNPSA-N. The full InChI is InChI=1S/C30H36ClF3N2O5.C27H31ClF3N3O3/c1-35(2)27(37)25-12-11-24(18-26(25)31)41-22-9-7-19(8-10-22)20-13-15-36(16-14-20)28(38)29(39,30(32,33)34)21-5-4-6-23(17-21)40-3;1-33(2)23(35)21-9-8-20(16-22(21)28)37-15-10-19-17-25(19)11-13-34(14-12-25)24(36)26(32,27(29,30)31)18-6-4-3-5-7-18/h4-6,11-12,17-20,22,39H,7-10,13-16H2,1-3H3;3-9,16,19H,10-15,17,32H2,1-2H3/t19?,22?,29-;19-,26+/m10/s1.

What are the key properties of 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide?

4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide has a molecular weight of 1135.08 g/mol, XLogP of 10.53, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-6-[(2R)-2-amino-3,3,3-trifluoro-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclohexyl]oxybenzamide is sourced from PubChem (CID 158833779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).