N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 155851487

IUPACN-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)N1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-2-3-9-20-17(22)21-10-6-18(7-11-21)12-16(14-23-18)24-15-5-4-8-19-13-15;3-2(4,5)1(6)7/h4-5,8,13,16H,2-3,6-7,9-12,14H2,1H3,(H,20,22);(H,6,7)
InChIKeyPWVXWAVPPGEGBM-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.23
Rot. Bonds5

About N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid

N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155851487) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155851487
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC NameN-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)N1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-2-3-9-20-17(22)21-10-6-18(7-11-21)12-16(14-23-18)24-15-5-4-8-19-13-15;3-2(4,5)1(6)7/h4-5,8,13,16H,2-3,6-7,9-12,14H2,1H3,(H,20,22);(H,6,7)
InChIKeyPWVXWAVPPGEGBM-UHFFFAOYSA-N
XLogP3.23
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-methylimidazol-2-yl)-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745318
N,N-dimethyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-sulfonamide;2,2,2-trifluoroacetic acid
CID 155852804
(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613
(3R,5R)-N-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97485718
(3S,5S)-N-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97485708
(2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 171696419
[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone
CID 97488429
8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852803
(2-methylcyclopropyl)-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134071245
2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418966
(3R,5S)-3-pyridin-3-yloxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828448
(3R,5R)-N-cyclopropyl-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97485695

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid (CID 155851487) is N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)N1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PWVXWAVPPGEGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-2-3-9-20-17(22)21-10-6-18(7-11-21)12-16(14-23-18)24-15-5-4-8-19-13-15;3-2(4,5)1(6)7/h4-5,8,13,16H,2-3,6-7,9-12,14H2,1H3,(H,20,22);(H,6,7).
What are the key properties of N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid?
N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).