2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide

C30H37ClF3N3O4 — CID 146316259

About 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide

2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide (PubChem CID 146316259) has the molecular formula C30H37ClF3N3O4 and a molecular weight of 596.09 g/mol. Its IUPAC name is 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide
• PubChem CID: 146316259
• Molecular Formula: C30H37ClF3N3O4
• Molecular Weight: 596.09 g/mol
• Exact Mass: 595.24
• IUPAC Name: 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide
• SMILES: COc1cccc([C@@](O)(C(=O)N(C)CC[C@H]2CC23CCN(c2ccc(C(=O)NC(C)C)c(Cl)c2)CC3)C(F)(F)F)c1
• InChI: InChI=1S/C30H37ClF3N3O4/c1-19(2)35-26(38)24-9-8-22(17-25(24)31)37-14-11-28(12-15-37)18-21(28)10-13-36(3)27(39)29(40,30(32,33)34)20-6-5-7-23(16-20)41-4/h5-9,16-17,19,21,40H,10-15,18H2,1-4H3,(H,35,38)/t21-,29+/m0/s1
• InChIKey: XUFJYQJJOJQVCC-KCWXNJEJSA-N
• XLogP: 5.39
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.09
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide (CID 146316259) is 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide is COc1cccc([C@@](O)(C(=O)N(C)CC[C@H]2CC23CCN(c2ccc(C(=O)NC(C)C)c(Cl)c2)CC3)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide?

The InChIKey is XUFJYQJJOJQVCC-KCWXNJEJSA-N. The full InChI is InChI=1S/C30H37ClF3N3O4/c1-19(2)35-26(38)24-9-8-22(17-25(24)31)37-14-11-28(12-15-37)18-21(28)10-13-36(3)27(39)29(40,30(32,33)34)20-6-5-7-23(16-20)41-4/h5-9,16-17,19,21,40H,10-15,18H2,1-4H3,(H,35,38)/t21-,29+/m0/s1.

What are the key properties of 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide?

2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide has a molecular weight of 596.09 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 146316259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).