1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid

C23H25F4NO2 — CID 155841213

IUPAC1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C1(CC2)CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24FN.C2HF3O2/c1-16-2-5-18-8-9-21(20(18)14-16)10-12-23(13-11-21)15-17-3-6-19(22)7-4-17;3-2(4,5)1(6)7/h2-7,14H,8-13,15H2,1H3;(H,6,7)
InChIKeySKEWQNADXDDYLJ-UHFFFAOYSA-N
MW423.45 g/mol
LogP5.25
Rot. Bonds2

About 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid

1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155841213) has the molecular formula C23H25F4NO2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155841213
Molecular FormulaC23H25F4NO2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C1(CC2)CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24FN.C2HF3O2/c1-16-2-5-18-8-9-21(20(18)14-16)10-12-23(13-11-21)15-17-3-6-19(22)7-4-17;3-2(4,5)1(6)7/h2-7,14H,8-13,15H2,1H3;(H,6,7)
InChIKeySKEWQNADXDDYLJ-UHFFFAOYSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155841213) is 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)C1(CC2)CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is SKEWQNADXDDYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN.C2HF3O2/c1-16-2-5-18-8-9-21(20(18)14-16)10-12-23(13-11-21)15-17-3-6-19(22)7-4-17;3-2(4,5)1(6)7/h2-7,14H,8-13,15H2,1H3;(H,6,7).
What are the key properties of 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 423.45 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).