ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid

C26H37F3N2O6 — CID 170605353

IUPACethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid
SMILESCC.O=C(O)CC(Oc1ccccc1C1CCC(OCC2NCCC23COCC(=O)N3)CC1)C(F)(F)F
InChIInChI=1S/C24H31F3N2O6.C2H6/c25-24(26,27)20(11-22(31)32)35-18-4-2-1-3-17(18)15-5-7-16(8-6-15)34-12-19-23(9-10-28-19)14-33-13-21(30)29-23;1-2/h1-4,15-16,19-20,28H,5-14H2,(H,29,30)(H,31,32);1-2H3
InChIKeyBGBKPVMXMWGLLJ-UHFFFAOYSA-N
MW530.58 g/mol
LogP3.79
Rot. Bonds8

About ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid

ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid (PubChem CID 170605353) has the molecular formula C26H37F3N2O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Nameethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid
PubChem CID170605353
Molecular FormulaC26H37F3N2O6
Molecular Weight530.58 g/mol
Exact Mass530.26
IUPAC Nameethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid
SMILESCC.O=C(O)CC(Oc1ccccc1C1CCC(OCC2NCCC23COCC(=O)N3)CC1)C(F)(F)F
InChIInChI=1S/C24H31F3N2O6.C2H6/c25-24(26,27)20(11-22(31)32)35-18-4-2-1-3-17(18)15-5-7-16(8-6-15)34-12-19-23(9-10-28-19)14-33-13-21(30)29-23;1-2/h1-4,15-16,19-20,28H,5-14H2,(H,29,30)(H,31,32);1-2H3
InChIKeyBGBKPVMXMWGLLJ-UHFFFAOYSA-N
XLogP3.79
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid?
The IUPAC name of ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid (CID 170605353) is ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid.
What is the SMILES notation for ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid?
The canonical SMILES for ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid is CC.O=C(O)CC(Oc1ccccc1C1CCC(OCC2NCCC23COCC(=O)N3)CC1)C(F)(F)F.
What is the InChIKey of ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid?
The InChIKey is BGBKPVMXMWGLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O6.C2H6/c25-24(26,27)20(11-22(31)32)35-18-4-2-1-3-17(18)15-5-7-16(8-6-15)34-12-19-23(9-10-28-19)14-33-13-21(30)29-23;1-2/h1-4,15-16,19-20,28H,5-14H2,(H,29,30)(H,31,32);1-2H3.
What are the key properties of ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid?
ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid has a molecular weight of 530.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,4-trifluoro-3-[2-[4-[(7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methoxy]cyclohexyl]phenoxy]butanoic acid is sourced from PubChem (CID 170605353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).