(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione

C23H22F6N2O4 — CID 10300822

IUPAC(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione
SMILESCOCCN1C(=O)N[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1=O
InChIInChI=1S/C23H22F6N2O4/c1-14(15-10-17(22(24,25)26)12-18(11-15)23(27,28)29)35-13-21(16-6-4-3-5-7-16)19(32)31(8-9-34-2)20(33)30-21/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,30,33)/t14-,21-/m1/s1
InChIKeyXCTWKVNLRODNOR-SPLOXXLWSA-N
MW504.43 g/mol
LogP4.90
Rot. Bonds8

About (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione

(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione (PubChem CID 10300822) has the molecular formula C23H22F6N2O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione
PubChem CID10300822
Molecular FormulaC23H22F6N2O4
Molecular Weight504.43 g/mol
Exact Mass504.15
IUPAC Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione
SMILESCOCCN1C(=O)N[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1=O
InChIInChI=1S/C23H22F6N2O4/c1-14(15-10-17(22(24,25)26)12-18(11-15)23(27,28)29)35-13-21(16-6-4-3-5-7-16)19(32)31(8-9-34-2)20(33)30-21/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,30,33)/t14-,21-/m1/s1
InChIKeyXCTWKVNLRODNOR-SPLOXXLWSA-N
XLogP4.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
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 (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione (CID 10300822) is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione is COCCN1C(=O)N[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1=O.
What is the InChIKey of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione?
The InChIKey is XCTWKVNLRODNOR-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H22F6N2O4/c1-14(15-10-17(22(24,25)26)12-18(11-15)23(27,28)29)35-13-21(16-6-4-3-5-7-16)19(32)31(8-9-34-2)20(33)30-21/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,30,33)/t14-,21-/m1/s1.
What are the key properties of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione?
(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione has a molecular weight of 504.43 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-methoxyethyl)-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 10300822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).