CID 90056456

C22H21F3N2O3 — CID 90056456

IUPAC—
SMILESCC1(C)Oc2ccc(-c3cccc(C(F)(F)F)c3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C22H21F3N2O3/c1-19(2)20(10-28-11-20)21(12-29-18(26)27-21)16-9-14(6-7-17(16)30-19)13-4-3-5-15(8-13)22(23,24)25/h3-9H,10-12H2,1-2H3,(H2,26,27)
InChIKeyLRUHIAIIFSMMGU-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.10
Rot. Bonds1

About CID 90056456

CID 90056456 (PubChem CID 90056456) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol.

Molecular Properties

Compound NameCID 90056456
PubChem CID90056456
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name—
SMILESCC1(C)Oc2ccc(-c3cccc(C(F)(F)F)c3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C22H21F3N2O3/c1-19(2)20(10-28-11-20)21(12-29-18(26)27-21)16-9-14(6-7-17(16)30-19)13-4-3-5-15(8-13)22(23,24)25/h3-9H,10-12H2,1-2H3,(H2,26,27)
InChIKeyLRUHIAIIFSMMGU-UHFFFAOYSA-N
XLogP4.10
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-(2-fluoro-5-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45256108
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67247971
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950125
3-[(4aS,10R,10aS)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950181
(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950244
2'-methoxy-7'-(3-methylphenyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246553
2'-methoxy-7'-[3-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246725
2'-methoxy-7'-(2-methylphenyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67247849
2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67249135
US9650336, Example 8
CID 71550202
6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine
CID 86724313
6'-(2-Fluoro-5-methoxyphenyl)trispiro[cyclobutane-1,2'-chromene-4',4''-[1,3]oxazole-3',3'''-oxetan]-2''-amine
CID 90025640

Frequently Asked Questions

What is the IUPAC name of CID 90056456?
The IUPAC name of CID 90056456 (CID 90056456) is not available.
What is the SMILES notation for CID 90056456?
The canonical SMILES for CID 90056456 is CC1(C)Oc2ccc(-c3cccc(C(F)(F)F)c3)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of CID 90056456?
The InChIKey is LRUHIAIIFSMMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-19(2)20(10-28-11-20)21(12-29-18(26)27-21)16-9-14(6-7-17(16)30-19)13-4-3-5-15(8-13)22(23,24)25/h3-9H,10-12H2,1-2H3,(H2,26,27).
What are the key properties of CID 90056456?
CID 90056456 has a molecular weight of 418.42 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056456 is sourced from PubChem (CID 90056456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).