(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one

C25H26F6N2O3 — CID 58238858

IUPAC(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@]2(CCOC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O3/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(14-32-23)9-10-35-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1
InChIKeyZJXKREYYUVQFRN-ZGNKEGEESA-N
MW516.48 g/mol
LogP5.95
Rot. Bonds5

About (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one

(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one (PubChem CID 58238858) has the molecular formula C25H26F6N2O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one
PubChem CID58238858
Molecular FormulaC25H26F6N2O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC Name(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@]2(CCOC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O3/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(14-32-23)9-10-35-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1
InChIKeyZJXKREYYUVQFRN-ZGNKEGEESA-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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Related Compounds

(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88947970
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
CID 10311483
(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one
CID 10289337
(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88948025
(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
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate
CID 169429848
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
CID 58633891
(3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile
CID 126545187

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one (CID 58238858) is (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@]2(CCOC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one?
The InChIKey is ZJXKREYYUVQFRN-ZGNKEGEESA-N. The full InChI is InChI=1S/C25H26F6N2O3/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(14-32-23)9-10-35-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1.
What are the key properties of (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one?
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-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 (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 58238858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).