[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C21H26F4N2O3 — CID 118743989

IUPAC[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CCCN2CC2CC2)CC1
InChIInChI=1S/C19H25FN2O.C2HF3O2/c20-17-6-4-16(5-7-17)18(23)21-12-9-19(10-13-21)8-1-11-22(19)14-15-2-3-15;3-2(4,5)1(6)7/h4-7,15H,1-3,8-14H2;(H,6,7)
InChIKeyMLKKTRJPMRERPS-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.94
Rot. Bonds3

About [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743989) has the molecular formula C21H26F4N2O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118743989
Molecular FormulaC21H26F4N2O3
Molecular Weight430.44 g/mol
Exact Mass430.19
IUPAC Name[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CCCN2CC2CC2)CC1
InChIInChI=1S/C19H25FN2O.C2HF3O2/c20-17-6-4-16(5-7-17)18(23)21-12-9-19(10-13-21)8-1-11-22(19)14-15-2-3-15;3-2(4,5)1(6)7/h4-7,15H,1-3,8-14H2;(H,6,7)
InChIKeyMLKKTRJPMRERPS-UHFFFAOYSA-N
XLogP3.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 118743989) is [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CCCN2CC2CC2)CC1.
What is the InChIKey of [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MLKKTRJPMRERPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O.C2HF3O2/c20-17-6-4-16(5-7-17)18(23)21-12-9-19(10-13-21)8-1-11-22(19)14-15-2-3-15;3-2(4,5)1(6)7/h4-7,15H,1-3,8-14H2;(H,6,7).
What are the key properties of [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).