(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C66H95F3N10O12 — CID 176953743

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)C3CN(C(=O)C4CC5(CCN(CCCCc6cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc7c(F)cc(F)cc7F)nn6)CC5)C4)C3)c3ccccc3)C3CCC321
InChIInChI=1S/C66H95F3N10O12/c1-47(2)62-73-71-48(3)79(62)59-41-58-66(59)15-12-57(66)78(58)19-13-56(49-9-5-4-6-10-49)70-63(81)51-44-76(45-51)64(82)50-42-65(43-50)16-20-75(21-17-65)18-8-7-11-53-46-77(74-72-53)22-24-84-26-28-86-30-32-88-34-36-90-38-37-89-35-33-87-31-29-85-27-25-83-23-14-60(80)91-61-54(68)39-52(67)40-55(61)69/h4-6,9-10,39-40,46-47,50-51,56-59H,7-8,11-38,41-45H2,1-3H3,(H,70,81)/t56-,57?,58?,59?,66?/m0/s1
InChIKeyLKMHADGFNDGNCS-XCZAZQPYSA-N
MW1277.54 g/mol
LogP6.85
Rot. Bonds42

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953743) has the molecular formula C66H95F3N10O12 and a molecular weight of 1277.54 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176953743
Molecular FormulaC66H95F3N10O12
Molecular Weight1277.54 g/mol
Exact Mass1276.71
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)C3CN(C(=O)C4CC5(CCN(CCCCc6cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc7c(F)cc(F)cc7F)nn6)CC5)C4)C3)c3ccccc3)C3CCC321
InChIInChI=1S/C66H95F3N10O12/c1-47(2)62-73-71-48(3)79(62)59-41-58-66(59)15-12-57(66)78(58)19-13-56(49-9-5-4-6-10-49)70-63(81)51-44-76(45-51)64(82)50-42-65(43-50)16-20-75(21-17-65)18-8-7-11-53-46-77(74-72-53)22-24-84-26-28-86-30-32-88-34-36-90-38-37-89-35-33-87-31-29-85-27-25-83-23-14-60(80)91-61-54(68)39-52(67)40-55(61)69/h4-6,9-10,39-40,46-47,50-51,56-59H,7-8,11-38,41-45H2,1-3H3,(H,70,81)/t56-,57?,58?,59?,66?/m0/s1
InChIKeyLKMHADGFNDGNCS-XCZAZQPYSA-N
XLogP6.85
TPSA217.45 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953743) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)C3CN(C(=O)C4CC5(CCN(CCCCc6cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc7c(F)cc(F)cc7F)nn6)CC5)C4)C3)c3ccccc3)C3CCC321.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is LKMHADGFNDGNCS-XCZAZQPYSA-N. The full InChI is InChI=1S/C66H95F3N10O12/c1-47(2)62-73-71-48(3)79(62)59-41-58-66(59)15-12-57(66)78(58)19-13-56(49-9-5-4-6-10-49)70-63(81)51-44-76(45-51)64(82)50-42-65(43-50)16-20-75(21-17-65)18-8-7-11-53-46-77(74-72-53)22-24-84-26-28-86-30-32-88-34-36-90-38-37-89-35-33-87-31-29-85-27-25-83-23-14-60(80)91-61-54(68)39-52(67)40-55(61)69/h4-6,9-10,39-40,46-47,50-51,56-59H,7-8,11-38,41-45H2,1-3H3,(H,70,81)/t56-,57?,58?,59?,66?/m0/s1.
What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1277.54 g/mol, XLogP of 6.85, 42 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).