1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C22H20F3NO3 — CID 90586180

IUPAC1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESO=C1CC2(CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)Oc2ccccc21
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)16-8-5-15(6-9-16)7-10-20(28)26-12-11-21(14-26)13-18(27)17-3-1-2-4-19(17)29-21/h1-6,8-9H,7,10-14H2
InChIKeyYZEFJPVISACEIN-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.27
Rot. Bonds3

About 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 90586180) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID90586180
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESO=C1CC2(CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)Oc2ccccc21
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)16-8-5-15(6-9-16)7-10-20(28)26-12-11-21(14-26)13-18(27)17-3-1-2-4-19(17)29-21/h1-6,8-9H,7,10-14H2
InChIKeyYZEFJPVISACEIN-UHFFFAOYSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[3-(3,4-dimethylphenyl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586185
1'-[4-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585914
1'-[3-(3-methylthiophen-2-yl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586178
(2R)-1'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 99953645
1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585824
1'-[3-(2,4,6-trimethoxyphenyl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586182
1'-(2-cyclopentylacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585833
2-fluoro-N-[3-oxo-3-(4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)propyl]benzenesulfonamide
CID 90586128
N-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxamide
CID 90586068
1'-[3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260579
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585903
1'-[3-(4-oxoquinazolin-3-yl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586258

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 90586180) is 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is O=C1CC2(CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)Oc2ccccc21.
What is the InChIKey of 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is YZEFJPVISACEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c23-22(24,25)16-8-5-15(6-9-16)7-10-20(28)26-12-11-21(14-26)13-18(27)17-3-1-2-4-19(17)29-21/h1-6,8-9H,7,10-14H2.
What are the key properties of 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 403.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 90586180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).