(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one

C25H26F6N2O3 — CID 88969475

IUPAC(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
SMILESCC(OC[C@@]1(c2ccccc2)CCC2(CN1)NC(=O)OC2C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O3/c1-15(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)35-14-23(18-6-4-3-5-7-18)9-8-22(13-32-23)16(2)36-21(34)33-22/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,33,34)/t15?,16?,22?,23-/m1/s1
InChIKeyRCDQOEFGFHWSDE-BYRUVBKOSA-N
MW516.48 g/mol
LogP5.95
Rot. Bonds5

About (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one

(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one (PubChem CID 88969475) has the molecular formula C25H26F6N2O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
PubChem CID88969475
Molecular FormulaC25H26F6N2O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC Name(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
SMILESCC(OC[C@@]1(c2ccccc2)CCC2(CN1)NC(=O)OC2C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O3/c1-15(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)35-14-23(18-6-4-3-5-7-18)9-8-22(13-32-23)16(2)36-21(34)33-22/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,33,34)/t15?,16?,22?,23-/m1/s1
InChIKeyRCDQOEFGFHWSDE-BYRUVBKOSA-N
XLogP5.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one (CID 88969475) is (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one is CC(OC[C@@]1(c2ccccc2)CCC2(CN1)NC(=O)OC2C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The InChIKey is RCDQOEFGFHWSDE-BYRUVBKOSA-N. The full InChI is InChI=1S/C25H26F6N2O3/c1-15(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)35-14-23(18-6-4-3-5-7-18)9-8-22(13-32-23)16(2)36-21(34)33-22/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,33,34)/t15?,16?,22?,23-/m1/s1.
What are the key properties of (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one has a molecular weight of 516.48 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 88969475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).