3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid

C25H31F3N4O4 — CID 142313629

IUPAC3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1
InChIInChI=1S/C25H31F3N4O4/c26-25(27,28)21-4-9-29-23(30-21)32-12-15-36-24(18-32)7-10-31(11-8-24)17-20-3-1-2-19(16-20)5-13-35-14-6-22(33)34/h1-4,9,16H,5-8,10-15,17-18H2,(H,33,34)
InChIKeyXHVAEFRPNJZFMF-UHFFFAOYSA-N
MW508.54 g/mol
LogP3.40
Rot. Bonds9

About 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid

3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid (PubChem CID 142313629) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid
PubChem CID142313629
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Name3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1
InChIInChI=1S/C25H31F3N4O4/c26-25(27,28)21-4-9-29-23(30-21)32-12-15-36-24(18-32)7-10-31(11-8-24)17-20-3-1-2-19(16-20)5-13-35-14-6-22(33)34/h1-4,9,16H,5-8,10-15,17-18H2,(H,33,34)
InChIKeyXHVAEFRPNJZFMF-UHFFFAOYSA-N
XLogP3.40
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid (CID 142313629) is 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid is O=C(O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1.
What is the InChIKey of 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid?
The InChIKey is XHVAEFRPNJZFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c26-25(27,28)21-4-9-29-23(30-21)32-12-15-36-24(18-32)7-10-31(11-8-24)17-20-3-1-2-19(16-20)5-13-35-14-6-22(33)34/h1-4,9,16H,5-8,10-15,17-18H2,(H,33,34).
What are the key properties of 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid?
3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid has a molecular weight of 508.54 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid is sourced from PubChem (CID 142313629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).