(4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one

C16H19F3N2O — CID 129391964

IUPAC(4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(CC(F)(F)F)C[C@@H](c2ccccc2)[C@@]12CCCNC2
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)11-21-9-13(12-5-2-1-3-6-12)15(14(21)22)7-4-8-20-10-15/h1-3,5-6,13,20H,4,7-11H2/t13-,15-/m0/s1
InChIKeyFMRBIQLSUILSLW-ZFWWWQNUSA-N
MW312.33 g/mol
LogP2.54
Rot. Bonds2

About (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one

(4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 129391964) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one
PubChem CID129391964
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name(4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(CC(F)(F)F)C[C@@H](c2ccccc2)[C@@]12CCCNC2
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)11-21-9-13(12-5-2-1-3-6-12)15(14(21)22)7-4-8-20-10-15/h1-3,5-6,13,20H,4,7-11H2/t13-,15-/m0/s1
InChIKeyFMRBIQLSUILSLW-ZFWWWQNUSA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one (CID 129391964) is (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one is O=C1N(CC(F)(F)F)C[C@@H](c2ccccc2)[C@@]12CCCNC2.
What is the InChIKey of (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is FMRBIQLSUILSLW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H19F3N2O/c17-16(18,19)11-21-9-13(12-5-2-1-3-6-12)15(14(21)22)7-4-8-20-10-15/h1-3,5-6,13,20H,4,7-11H2/t13-,15-/m0/s1.
What are the key properties of (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one?
(4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 312.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 129391964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).