2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione

C24H22F6N2O3 — CID 20774493

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESCC(OCC1(c2ccccc2)CC2(C1)NC(=O)N(C)C2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6N2O3/c1-14(15-8-17(23(25,26)27)10-18(9-15)24(28,29)30)35-13-21(16-6-4-3-5-7-16)11-22(12-21)19(33)32(2)20(34)31-22/h3-10,14H,11-13H2,1-2H3,(H,31,34)
InChIKeyZTCDETKVYPFKRC-UHFFFAOYSA-N
MW500.44 g/mol
LogP5.45
Rot. Bonds5

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 20774493) has the molecular formula C24H22F6N2O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID20774493
Molecular FormulaC24H22F6N2O3
Molecular Weight500.44 g/mol
Exact Mass500.15
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESCC(OCC1(c2ccccc2)CC2(C1)NC(=O)N(C)C2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6N2O3/c1-14(15-8-17(23(25,26)27)10-18(9-15)24(28,29)30)35-13-21(16-6-4-3-5-7-16)11-22(12-21)19(33)32(2)20(34)31-22/h3-10,14H,11-13H2,1-2H3,(H,31,34)
InChIKeyZTCDETKVYPFKRC-UHFFFAOYSA-N
XLogP5.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-8-one
CID 20774481
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 58633759
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699
[(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
CID 10191287
methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(ethylamino)-3-phenylcyclobutyl]methyl]formamide
CID 142807982
N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
CID 59997404
4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
CID 90221589
(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
CID 59904908

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione (CID 20774493) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione is CC(OCC1(c2ccccc2)CC2(C1)NC(=O)N(C)C2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is ZTCDETKVYPFKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O3/c1-14(15-8-17(23(25,26)27)10-18(9-15)24(28,29)30)35-13-21(16-6-4-3-5-7-16)11-22(12-21)19(33)32(2)20(34)31-22/h3-10,14H,11-13H2,1-2H3,(H,31,34).
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 500.44 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 20774493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).