[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate

C25H28F4N2O4 — CID 135237395

IUPAC[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(c2ccc(F)cn2)C3)C(F)(F)F)cc1
InChIInChI=1S/C25H28F4N2O4/c1-33-20-5-2-17(3-6-20)15-34-16-22(25(27,28)29)35-23(32)31-10-8-24(9-11-31)12-18(13-24)21-7-4-19(26)14-30-21/h2-7,14,18,22H,8-13,15-16H2,1H3/t22-/m1/s1
InChIKeyNKRXDXPRDCPLCR-JOCHJYFZSA-N
MW496.50 g/mol
LogP5.47
Rot. Bonds7

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135237395) has the molecular formula C25H28F4N2O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135237395
Molecular FormulaC25H28F4N2O4
Molecular Weight496.50 g/mol
Exact Mass496.20
IUPAC Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(c2ccc(F)cn2)C3)C(F)(F)F)cc1
InChIInChI=1S/C25H28F4N2O4/c1-33-20-5-2-17(3-6-20)15-34-16-22(25(27,28)29)35-23(32)31-10-8-24(9-11-31)12-18(13-24)21-7-4-19(26)14-30-21/h2-7,14,18,22H,8-13,15-16H2,1H3/t22-/m1/s1
InChIKeyNKRXDXPRDCPLCR-JOCHJYFZSA-N
XLogP5.47
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 135237395) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(c2ccc(F)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-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is NKRXDXPRDCPLCR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28F4N2O4/c1-33-20-5-2-17(3-6-20)15-34-16-22(25(27,28)29)35-23(32)31-10-8-24(9-11-31)12-18(13-24)21-7-4-19(26)14-30-21/h2-7,14,18,22H,8-13,15-16H2,1H3/t22-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate?
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 496.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135237395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).