(2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate

C48H53ClF3N5O6 — CID 139491635

About (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate (PubChem CID 139491635) has the molecular formula C48H53ClF3N5O6 and a molecular weight of 888.43 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate
• PubChem CID: 139491635
• Molecular Formula: C48H53ClF3N5O6
• Molecular Weight: 888.43 g/mol
• Exact Mass: 887.36
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)OC(=O)C(F)(F)F)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CC2)CC(N)C3)c1C
• InChI: InChI=1S/C48H53ClF3N5O6/c1-31-35(8-5-9-38(31)39-10-6-12-42(32(39)2)60-19-7-15-56-17-13-47(14-18-56)23-37(54)24-47)30-62-44-22-43(61-29-34-20-33(25-53)26-55-27-34)36(21-40(44)49)28-57-16-4-3-11-41(57)45(58)63-46(59)48(50,51)52/h5-6,8-10,12,20-22,26-27,37,41H,3-4,7,11,13-19,23-24,28-30,54H2,1-2H3/t41-/m0/s1
• InChIKey: FCXZCQQBXLMDDP-RWYGWLOXSA-N
• XLogP: 9.01
• TPSA: 140.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.43
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate (CID 139491635) is (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)OC(=O)C(F)(F)F)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CC2)CC(N)C3)c1C.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate?

The InChIKey is FCXZCQQBXLMDDP-RWYGWLOXSA-N. The full InChI is InChI=1S/C48H53ClF3N5O6/c1-31-35(8-5-9-38(31)39-10-6-12-42(32(39)2)60-19-7-15-56-17-13-47(14-18-56)23-37(54)24-47)30-62-44-22-43(61-29-34-20-33(25-53)26-55-27-34)36(21-40(44)49)28-57-16-4-3-11-41(57)45(58)63-46(59)48(50,51)52/h5-6,8-10,12,20-22,26-27,37,41H,3-4,7,11,13-19,23-24,28-30,54H2,1-2H3/t41-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate?

(2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate has a molecular weight of 888.43 g/mol, XLogP of 9.01, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-1-[[4-[[3-[3-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 139491635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).