4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide

C55H61Cl2F6N5O7 — CID 174066395

About 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide

4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide (PubChem CID 174066395) has the molecular formula C55H61Cl2F6N5O7 and a molecular weight of 1089.01 g/mol. Its IUPAC name is 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide
• PubChem CID: 174066395
• Molecular Formula: C55H61Cl2F6N5O7
• Molecular Weight: 1089.01 g/mol
• Exact Mass: 1087.39
• IUPAC Name: 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(OCC[C@H]2CC23CCN(C(=O)[C@@](N)(c2cccc(-c4cccc([C@@](O)(C(=O)N5CCC(CC6CC(Oc7ccc(C(=O)N(C)C)c(Cl)c7)C6)CC5)C(F)(F)F)c4)c2)C(F)(F)F)CC3)cc1Cl
• InChI: InChI=1S/C55H61Cl2F6N5O7/c1-65(2)47(69)43-13-11-40(30-45(43)56)74-24-17-39-32-51(39)18-22-68(23-19-51)49(71)52(64,54(58,59)60)37-9-5-7-35(28-37)36-8-6-10-38(29-36)53(73,55(61,62)63)50(72)67-20-15-33(16-21-67)25-34-26-42(27-34)75-41-12-14-44(46(57)31-41)48(70)66(3)4/h5-14,28-31,33-34,39,42,73H,15-27,32,64H2,1-4H3/t34?,39-,42?,52-,53+/m0/s1
• InChIKey: QRWBQYPMIHBTSQ-FVUUVYPXSA-N
• XLogP: 10.11
• TPSA: 145.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.01
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide?

The IUPAC name of 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide (CID 174066395) is 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide?

The canonical SMILES for 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(OCC[C@H]2CC23CCN(C(=O)[C@@](N)(c2cccc(-c4cccc([C@@](O)(C(=O)N5CCC(CC6CC(Oc7ccc(C(=O)N(C)C)c(Cl)c7)C6)CC5)C(F)(F)F)c4)c2)C(F)(F)F)CC3)cc1Cl.

What is the InChIKey of 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide?

The InChIKey is QRWBQYPMIHBTSQ-FVUUVYPXSA-N. The full InChI is InChI=1S/C55H61Cl2F6N5O7/c1-65(2)47(69)43-13-11-40(30-45(43)56)74-24-17-39-32-51(39)18-22-68(23-19-51)49(71)52(64,54(58,59)60)37-9-5-7-35(28-37)36-8-6-10-38(29-36)53(73,55(61,62)63)50(72)67-20-15-33(16-21-67)25-34-26-42(27-34)75-41-12-14-44(46(57)31-41)48(70)66(3)4/h5-14,28-31,33-34,39,42,73H,15-27,32,64H2,1-4H3/t34?,39-,42?,52-,53+/m0/s1.

What are the key properties of 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide?

4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 1089.01 g/mol, XLogP of 10.11, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 174066395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).