(3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

C21H22F2N2O2 — CID 110148452

IUPAC(3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCOCCN1C(=O)N(c2ccc(F)cc2)[C@@H]2[C@H](c3cccc(F)c3)CC[C@@H]21
InChIInChI=1S/C21H22F2N2O2/c1-27-12-11-24-19-10-9-18(14-3-2-4-16(23)13-14)20(19)25(21(24)26)17-7-5-15(22)6-8-17/h2-8,13,18-20H,9-12H2,1H3/t18-,19-,20+/m0/s1
InChIKeyOCBXXCRWYDFMSD-SLFFLAALSA-N
MW372.42 g/mol
LogP4.17
Rot. Bonds5

About (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

(3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 110148452) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID110148452
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCOCCN1C(=O)N(c2ccc(F)cc2)[C@@H]2[C@H](c3cccc(F)c3)CC[C@@H]21
InChIInChI=1S/C21H22F2N2O2/c1-27-12-11-24-19-10-9-18(14-3-2-4-16(23)13-14)20(19)25(21(24)26)17-7-5-15(22)6-8-17/h2-8,13,18-20H,9-12H2,1H3/t18-,19-,20+/m0/s1
InChIKeyOCBXXCRWYDFMSD-SLFFLAALSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one with MolForge

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Related Compounds

(3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one
CID 155985816
5-(3-fluorophenyl)-6-(2-methoxyethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83250897
2-(3-fluorophenyl)-3-(2-methoxyethyl)-5-propan-2-ylimidazolidin-4-one
CID 83242956
2-(3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 56827365
3-(2-ethoxyethyl)-2-(3-fluorophenyl)imidazolidin-4-one
CID 83237103
(3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 110138689
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
N-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 126731076
(3R,7aS)-3-(3-fluorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686332
(5R)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065495
3-[(1S,2S)-2-(4-fluorophenyl)cyclopentyl]-1-(2-methoxyethyl)imidazolidine-2,4-dione
CID 100678163
2-methoxyethyl (6S)-3-cyclopropyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651172

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (CID 110148452) is (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is COCCN1C(=O)N(c2ccc(F)cc2)[C@@H]2[C@H](c3cccc(F)c3)CC[C@@H]21.
What is the InChIKey of (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is OCBXXCRWYDFMSD-SLFFLAALSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-27-12-11-24-19-10-9-18(14-3-2-4-16(23)13-14)20(19)25(21(24)26)17-7-5-15(22)6-8-17/h2-8,13,18-20H,9-12H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
(3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 372.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 110148452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).