4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid

C21H26F3N3O4 — CID 118744581

IUPAC4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCC3(CC2)CC(N2CCOCC2)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c20-14-16-1-3-17(4-2-16)21-7-5-19(6-8-21)13-18(15-24-19)22-9-11-23-12-10-22;3-2(4,5)1(6)7/h1-4,18H,5-13,15H2;(H,6,7)
InChIKeyIFESNCKVJDHXHU-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.65
Rot. Bonds2

About 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid

4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118744581) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID118744581
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCC3(CC2)CC(N2CCOCC2)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c20-14-16-1-3-17(4-2-16)21-7-5-19(6-8-21)13-18(15-24-19)22-9-11-23-12-10-22;3-2(4,5)1(6)7/h1-4,18H,5-13,15H2;(H,6,7)
InChIKeyIFESNCKVJDHXHU-UHFFFAOYSA-N
XLogP2.65
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid (CID 118744581) is 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2CCC3(CC2)CC(N2CCOCC2)CO3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IFESNCKVJDHXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c20-14-16-1-3-17(4-2-16)21-7-5-19(6-8-21)13-18(15-24-19)22-9-11-23-12-10-22;3-2(4,5)1(6)7/h1-4,18H,5-13,15H2;(H,6,7).
What are the key properties of 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid?
4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).