(5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one

C25H27F3N2O2 — CID 70908805

IUPAC(5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)C=C[C@]3(CCC(=O)N3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N2O2/c1-17-12-19(14-21(13-17)25(26,27)28)18(2)32-16-24(20-6-4-3-5-7-20)11-10-23(15-29-24)9-8-22(31)30-23/h3-7,10-14,18,29H,8-9,15-16H2,1-2H3,(H,30,31)/t18-,23-,24-/m1/s1
InChIKeyXXIMVPLIQPBBTA-DQMJNTIXSA-N
MW444.50 g/mol
LogP4.80
Rot. Bonds5

About (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one

(5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one (PubChem CID 70908805) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one.

Molecular Properties

Compound Name(5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one
PubChem CID70908805
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name(5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)C=C[C@]3(CCC(=O)N3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N2O2/c1-17-12-19(14-21(13-17)25(26,27)28)18(2)32-16-24(20-6-4-3-5-7-20)11-10-23(15-29-24)9-8-22(31)30-23/h3-7,10-14,18,29H,8-9,15-16H2,1-2H3,(H,30,31)/t18-,23-,24-/m1/s1
InChIKeyXXIMVPLIQPBBTA-DQMJNTIXSA-N
XLogP4.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one?
The IUPAC name of (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one (CID 70908805) is (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one.
What is the SMILES notation for (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one?
The canonical SMILES for (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)C=C[C@]3(CCC(=O)N3)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one?
The InChIKey is XXIMVPLIQPBBTA-DQMJNTIXSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-17-12-19(14-21(13-17)25(26,27)28)18(2)32-16-24(20-6-4-3-5-7-20)11-10-23(15-29-24)9-8-22(31)30-23/h3-7,10-14,18,29H,8-9,15-16H2,1-2H3,(H,30,31)/t18-,23-,24-/m1/s1.
What are the key properties of (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one?
(5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one has a molecular weight of 444.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]dec-6-en-2-one is sourced from PubChem (CID 70908805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).