(5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one

C26H27F3N2O4 — CID 170459226

IUPAC(5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one
SMILESCOc1ccccc1[C@@H]1CNC(=O)C[C@@]12C=CN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2
InChIInChI=1S/C26H27F3N2O4/c1-34-21-11-7-6-10-19(21)20-17-30-22(32)16-24(20)12-14-31(15-13-24)23(33)25(35-2,26(27,28)29)18-8-4-3-5-9-18/h3-12,14,20H,13,15-17H2,1-2H3,(H,30,32)/t20-,24-,25+/m0/s1
InChIKeyMSJNKIOAOFJVHB-KSNOWIBYSA-N
MW488.51 g/mol
LogP4.14
Rot. Bonds5

About (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one

(5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one (PubChem CID 170459226) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one.

Molecular Properties

Compound Name(5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one
PubChem CID170459226
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name(5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one
SMILESCOc1ccccc1[C@@H]1CNC(=O)C[C@@]12C=CN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2
InChIInChI=1S/C26H27F3N2O4/c1-34-21-11-7-6-10-19(21)20-17-30-22(32)16-24(20)12-14-31(15-13-24)23(33)25(35-2,26(27,28)29)18-8-4-3-5-9-18/h3-12,14,20H,13,15-17H2,1-2H3,(H,30,32)/t20-,24-,25+/m0/s1
InChIKeyMSJNKIOAOFJVHB-KSNOWIBYSA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one?
The IUPAC name of (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one (CID 170459226) is (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one.
What is the SMILES notation for (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one?
The canonical SMILES for (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one is COc1ccccc1[C@@H]1CNC(=O)C[C@@]12C=CN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2.
What is the InChIKey of (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one?
The InChIKey is MSJNKIOAOFJVHB-KSNOWIBYSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-34-21-11-7-6-10-19(21)20-17-30-22(32)16-24(20)12-14-31(15-13-24)23(33)25(35-2,26(27,28)29)18-8-4-3-5-9-18/h3-12,14,20H,13,15-17H2,1-2H3,(H,30,32)/t20-,24-,25+/m0/s1.
What are the key properties of (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one?
(5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one has a molecular weight of 488.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(2-methoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undec-10-en-2-one is sourced from PubChem (CID 170459226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).