(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H22F3N3O4 — CID 171696044

IUPAC(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCOCC12CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-17-10-11-20-12-15(17)5-8-18(9-6-15)14(19)13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7H,5-6,8-12H2,1H3;(H,6,7)
InChIKeyDSUAWMABHINUHZ-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.65
Rot. Bonds1

About (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171696044) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171696044
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCOCC12CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-17-10-11-20-12-15(17)5-8-18(9-6-15)14(19)13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7H,5-6,8-12H2,1H3;(H,6,7)
InChIKeyDSUAWMABHINUHZ-UHFFFAOYSA-N
XLogP1.65
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838369
pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843116
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 97491916
6-methyl-9-phenyl-2-(pyridine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171696056
(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831962
[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744890
[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745246
(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155836968
(3-fluorophenyl)-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 97412413
9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325
4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155844440

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 171696044) is (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is CN1CCOCC12CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DSUAWMABHINUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C2HF3O2/c1-17-10-11-20-12-15(17)5-8-18(9-6-15)14(19)13-4-2-3-7-16-13;3-2(4,5)1(6)7/h2-4,7H,5-6,8-12H2,1H3;(H,6,7).
What are the key properties of (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 389.37 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).