2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid

C22H28F4N2O3 — CID 118742339

IUPAC2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O.C2HF3O2/c21-18-7-5-17(6-8-18)14-23-12-10-20(23)9-11-22(15-20)19(24)13-16-3-1-2-4-16;3-2(4,5)1(6)7/h5-8,16H,1-4,9-15H2;(H,6,7)
InChIKeyRJMDYRPPGUGEQY-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.22
Rot. Bonds4

About 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742339) has the molecular formula C22H28F4N2O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118742339
Molecular FormulaC22H28F4N2O3
Molecular Weight444.47 g/mol
Exact Mass444.20
IUPAC Name2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O.C2HF3O2/c21-18-7-5-17(6-8-18)14-23-12-10-20(23)9-11-22(15-20)19(24)13-16-3-1-2-4-16;3-2(4,5)1(6)7/h5-8,16H,1-4,9-15H2;(H,6,7)
InChIKeyRJMDYRPPGUGEQY-UHFFFAOYSA-N
XLogP4.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118742339) is 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1CCCC1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RJMDYRPPGUGEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O.C2HF3O2/c21-18-7-5-17(6-8-18)14-23-12-10-20(23)9-11-22(15-20)19(24)13-16-3-1-2-4-16;3-2(4,5)1(6)7/h5-8,16H,1-4,9-15H2;(H,6,7).
What are the key properties of 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).