(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one

C25H26F6N2O2 — CID 58633891

IUPAC(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@]2(CNC(=O)C2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O2/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)8-7-22(14-33-23)12-21(34)32-13-22/h2-6,9-11,16,33H,7-8,12-15H2,1H3,(H,32,34)/t16-,22-,23-/m1/s1
InChIKeyDKELNNQGDVHWDO-ZGNKEGEESA-N
MW500.48 g/mol
LogP5.59
Rot. Bonds5

About (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one

(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one (PubChem CID 58633891) has the molecular formula C25H26F6N2O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
PubChem CID58633891
Molecular FormulaC25H26F6N2O2
Molecular Weight500.48 g/mol
Exact Mass500.19
IUPAC Name(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@]2(CNC(=O)C2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O2/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)8-7-22(14-33-23)12-21(34)32-13-22/h2-6,9-11,16,33H,7-8,12-15H2,1H3,(H,32,34)/t16-,22-,23-/m1/s1
InChIKeyDKELNNQGDVHWDO-ZGNKEGEESA-N
XLogP5.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
(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-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
CID 129287588
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
CID 10311483
(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
(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
(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948027
(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-hydroxy-6-phenylpiperidine-3-carboxamide
CID 88916239
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 58633750
8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 23574780

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one?
The IUPAC name of (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one (CID 58633891) is (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one?
The canonical SMILES for (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@]2(CNC(=O)C2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one?
The InChIKey is DKELNNQGDVHWDO-ZGNKEGEESA-N. The full InChI is InChI=1S/C25H26F6N2O2/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)8-7-22(14-33-23)12-21(34)32-13-22/h2-6,9-11,16,33H,7-8,12-15H2,1H3,(H,32,34)/t16-,22-,23-/m1/s1.
What are the key properties of (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one?
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one has a molecular weight of 500.48 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 58633891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).