(2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

C21H26F4N2O4 — CID 118744385

IUPAC(2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1F)N1CCC2(CC1)CC(N1CCCC1)CO2
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c20-17-6-2-1-5-16(17)18(23)22-11-7-19(8-12-22)13-15(14-24-19)21-9-3-4-10-21;3-2(4,5)1(6)7/h1-2,5-6,15H,3-4,7-14H2;(H,6,7)
InChIKeyTYGVWUAQBQEKKB-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.32
Rot. Bonds2

About (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

(2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744385) has the molecular formula C21H26F4N2O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744385
Molecular FormulaC21H26F4N2O4
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name(2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1F)N1CCC2(CC1)CC(N1CCCC1)CO2
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c20-17-6-2-1-5-16(17)18(23)22-11-7-19(8-12-22)13-15(14-24-19)21-9-3-4-10-21;3-2(4,5)1(6)7/h1-2,5-6,15H,3-4,7-14H2;(H,6,7)
InChIKeyTYGVWUAQBQEKKB-UHFFFAOYSA-N
XLogP3.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744385) is (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1F)N1CCC2(CC1)CC(N1CCCC1)CO2.
What is the InChIKey of (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is TYGVWUAQBQEKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2.C2HF3O2/c20-17-6-2-1-5-16(17)18(23)22-11-7-19(8-12-22)13-15(14-24-19)21-9-3-4-10-21;3-2(4,5)1(6)7/h1-2,5-6,15H,3-4,7-14H2;(H,6,7).
What are the key properties of (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
(2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).