(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

C20H22F3N3O4 — CID 90228068

IUPAC(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)10-26-6-5-17-9-18(15(28)24-16(29)25-18)3-4-19(17,30)14(26)7-11-1-2-12(27)8-13(11)17/h1-2,8,14,27,30H,3-7,9-10H2,(H2,24,25,28,29)/t14-,17-,18+,19-/m1/s1
InChIKeyXMRFSALJYJXTDG-DQEVTTJGSA-N
MW425.41 g/mol
LogP1.32
Rot. Bonds1

About (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (PubChem CID 90228068) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
PubChem CID90228068
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)10-26-6-5-17-9-18(15(28)24-16(29)25-18)3-4-19(17,30)14(26)7-11-1-2-12(27)8-13(11)17/h1-2,8,14,27,30H,3-7,9-10H2,(H2,24,25,28,29)/t14-,17-,18+,19-/m1/s1
InChIKeyXMRFSALJYJXTDG-DQEVTTJGSA-N
XLogP1.32
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (CID 90228068) is (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1.
What is the InChIKey of (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The InChIKey is XMRFSALJYJXTDG-DQEVTTJGSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c21-20(22,23)10-26-6-5-17-9-18(15(28)24-16(29)25-18)3-4-19(17,30)14(26)7-11-1-2-12(27)8-13(11)17/h1-2,8,14,27,30H,3-7,9-10H2,(H2,24,25,28,29)/t14-,17-,18+,19-/m1/s1.
What are the key properties of (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione has a molecular weight of 425.41 g/mol, XLogP of 1.32, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 90228068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).