(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione

C24H23F6N3O3 — CID 10128485

IUPAC(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN1)NC(=O)NC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6N3O3/c1-14(15-9-17(23(25,26)27)11-18(10-15)24(28,29)30)36-13-22(16-5-3-2-4-6-16)8-7-21(12-31-22)19(34)32-20(35)33-21/h2-6,9-11,14,31H,7-8,12-13H2,1H3,(H2,32,33,34,35)/t14-,21-,22-/m1/s1
InChIKeyNWZTURJOOOFKAS-KHIBUBOWSA-N
MW515.45 g/mol
LogP4.66
Rot. Bonds5

About (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione

(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 10128485) has the molecular formula C24H23F6N3O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID10128485
Molecular FormulaC24H23F6N3O3
Molecular Weight515.45 g/mol
Exact Mass515.16
IUPAC Name(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN1)NC(=O)NC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6N3O3/c1-14(15-9-17(23(25,26)27)11-18(10-15)24(28,29)30)36-13-22(16-5-3-2-4-6-16)8-7-21(12-31-22)19(34)32-20(35)33-21/h2-6,9-11,14,31H,7-8,12-13H2,1H3,(H2,32,33,34,35)/t14-,21-,22-/m1/s1
InChIKeyNWZTURJOOOFKAS-KHIBUBOWSA-N
XLogP4.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 10128485) is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN1)NC(=O)NC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is NWZTURJOOOFKAS-KHIBUBOWSA-N. The full InChI is InChI=1S/C24H23F6N3O3/c1-14(15-9-17(23(25,26)27)11-18(10-15)24(28,29)30)36-13-22(16-5-3-2-4-6-16)8-7-21(12-31-22)19(34)32-20(35)33-21/h2-6,9-11,14,31H,7-8,12-13H2,1H3,(H2,32,33,34,35)/t14-,21-,22-/m1/s1.
What are the key properties of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 515.45 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 10128485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).