[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

C24H30F3N3O4 — CID 135252237

IUPAC[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(n2cc(C)cn2)C3)C(F)(F)F)cc1
InChIInChI=1S/C24H30F3N3O4/c1-17-13-28-30(14-17)19-11-23(12-19)7-9-29(10-8-23)22(31)34-21(24(25,26)27)16-33-15-18-3-5-20(32-2)6-4-18/h3-6,13-14,19,21H,7-12,15-16H2,1-2H3/t21-/m1/s1
InChIKeyUFNNAYCQNPUZLV-OAQYLSRUSA-N
MW481.52 g/mol
LogP4.90
Rot. Bonds7

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135252237) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135252237
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(n2cc(C)cn2)C3)C(F)(F)F)cc1
InChIInChI=1S/C24H30F3N3O4/c1-17-13-28-30(14-17)19-11-23(12-19)7-9-29(10-8-23)22(31)34-21(24(25,26)27)16-33-15-18-3-5-20(32-2)6-4-18/h3-6,13-14,19,21H,7-12,15-16H2,1-2H3/t21-/m1/s1
InChIKeyUFNNAYCQNPUZLV-OAQYLSRUSA-N
XLogP4.90
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 135252237) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(n2cc(C)cn2)C3)C(F)(F)F)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is UFNNAYCQNPUZLV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30F3N3O4/c1-17-13-28-30(14-17)19-11-23(12-19)7-9-29(10-8-23)22(31)34-21(24(25,26)27)16-33-15-18-3-5-20(32-2)6-4-18/h3-6,13-14,19,21H,7-12,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135252237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).