(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one

C21H28F3NO4 — CID 66546840

IUPAC(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCO[C@H](c1ccc(N2CC[C@@]3(CC[C@@H](O)[C@H](OC(C)C)C3)C2=O)cc1)C(F)(F)F
InChIInChI=1S/C21H28F3NO4/c1-13(2)29-17-12-20(9-8-16(17)26)10-11-25(19(20)27)15-6-4-14(5-7-15)18(28-3)21(22,23)24/h4-7,13,16-18,26H,8-12H2,1-3H3/t16-,17-,18-,20-/m1/s1
InChIKeyUISKTUYIECGCNM-SOAMZJECSA-N
MW415.45 g/mol
LogP4.00
Rot. Bonds5

About (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one

(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66546840) has the molecular formula C21H28F3NO4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66546840
Molecular FormulaC21H28F3NO4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCO[C@H](c1ccc(N2CC[C@@]3(CC[C@@H](O)[C@H](OC(C)C)C3)C2=O)cc1)C(F)(F)F
InChIInChI=1S/C21H28F3NO4/c1-13(2)29-17-12-20(9-8-16(17)26)10-11-25(19(20)27)15-6-4-14(5-7-15)18(28-3)21(22,23)24/h4-7,13,16-18,26H,8-12H2,1-3H3/t16-,17-,18-,20-/m1/s1
InChIKeyUISKTUYIECGCNM-SOAMZJECSA-N
XLogP4.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (CID 66546840) is (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is CO[C@H](c1ccc(N2CC[C@@]3(CC[C@@H](O)[C@H](OC(C)C)C3)C2=O)cc1)C(F)(F)F.
What is the InChIKey of (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is UISKTUYIECGCNM-SOAMZJECSA-N. The full InChI is InChI=1S/C21H28F3NO4/c1-13(2)29-17-12-20(9-8-16(17)26)10-11-25(19(20)27)15-6-4-14(5-7-15)18(28-3)21(22,23)24/h4-7,13,16-18,26H,8-12H2,1-3H3/t16-,17-,18-,20-/m1/s1.
What are the key properties of (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 415.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66546840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).