(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one

C24H24F6N2O3 — CID 88947970

IUPAC(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
SMILESCC(OC[C@@]1(c2ccccc2)CC[C@]2(CN1)COC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O3/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)34-14-22(17-5-3-2-4-6-17)8-7-21(12-31-22)13-35-20(33)32-21/h2-6,9-11,15,31H,7-8,12-14H2,1H3,(H,32,33)/t15?,21-,22+/m0/s1
InChIKeyGIPHSBZIDRUGPC-MZEJXSOVSA-N
MW502.46 g/mol
LogP5.56
Rot. Bonds5

About (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one

(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one (PubChem CID 88947970) has the molecular formula C24H24F6N2O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
PubChem CID88947970
Molecular FormulaC24H24F6N2O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
SMILESCC(OC[C@@]1(c2ccccc2)CC[C@]2(CN1)COC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O3/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)34-14-22(17-5-3-2-4-6-17)8-7-21(12-31-22)13-35-20(33)32-21/h2-6,9-11,15,31H,7-8,12-14H2,1H3,(H,32,33)/t15?,21-,22+/m0/s1
InChIKeyGIPHSBZIDRUGPC-MZEJXSOVSA-N
XLogP5.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one (CID 88947970) is (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one is CC(OC[C@@]1(c2ccccc2)CC[C@]2(CN1)COC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The InChIKey is GIPHSBZIDRUGPC-MZEJXSOVSA-N. The full InChI is InChI=1S/C24H24F6N2O3/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)34-14-22(17-5-3-2-4-6-17)8-7-21(12-31-22)13-35-20(33)32-21/h2-6,9-11,15,31H,7-8,12-14H2,1H3,(H,32,33)/t15?,21-,22+/m0/s1.
What are the key properties of (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one has a molecular weight of 502.46 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 88947970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).