(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one

C22H22F6N2O3 — CID 59904908

IUPAC(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
SMILESCCN1C(=O)N[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[C@@H]1O
InChIInChI=1S/C22H22F6N2O3/c1-3-30-18(31)20(29-19(30)32,15-7-5-4-6-8-15)12-33-13(2)14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,13,18,31H,3,12H2,1-2H3,(H,29,32)/t13-,18+,20-/m1/s1
InChIKeyYWMLCLFGAJYXPO-ORPRQENYSA-N
MW476.42 g/mol
LogP5.06
Rot. Bonds6

About (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one

(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one (PubChem CID 59904908) has the molecular formula C22H22F6N2O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
PubChem CID59904908
Molecular FormulaC22H22F6N2O3
Molecular Weight476.42 g/mol
Exact Mass476.15
IUPAC Name(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
SMILESCCN1C(=O)N[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[C@@H]1O
InChIInChI=1S/C22H22F6N2O3/c1-3-30-18(31)20(29-19(30)32,15-7-5-4-6-8-15)12-33-13(2)14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,13,18,31H,3,12H2,1-2H3,(H,29,32)/t13-,18+,20-/m1/s1
InChIKeyYWMLCLFGAJYXPO-ORPRQENYSA-N
XLogP5.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 20774493
[(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
CID 10191287
(5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenyl-1H-pyrrol-2-one
CID 91125852
(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one
CID 91432028
benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 89091108
benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 89091024
(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
CID 58718554
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
CID 173492536
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
N-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-6-phenylpiperidin-3-yl]acetamide
CID 58718525

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one?
The IUPAC name of (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one (CID 59904908) is (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one is CCN1C(=O)N[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[C@@H]1O.
What is the InChIKey of (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one?
The InChIKey is YWMLCLFGAJYXPO-ORPRQENYSA-N. The full InChI is InChI=1S/C22H22F6N2O3/c1-3-30-18(31)20(29-19(30)32,15-7-5-4-6-8-15)12-33-13(2)14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,13,18,31H,3,12H2,1-2H3,(H,29,32)/t13-,18+,20-/m1/s1.
What are the key properties of (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one?
(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one has a molecular weight of 476.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one is sourced from PubChem (CID 59904908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).