N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide

C21H25F3N2O3 — CID 45176546

IUPACN-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide
SMILESO=C(Cc1c(F)ccc(F)c1F)NCC1CCC2(CCN(C(=O)C3CC3)CC2)O1
InChIInChI=1S/C21H25F3N2O3/c22-16-3-4-17(23)19(24)15(16)11-18(27)25-12-14-5-6-21(29-14)7-9-26(10-8-21)20(28)13-1-2-13/h3-4,13-14H,1-2,5-12H2,(H,25,27)
InChIKeyJYKZFKWZGPSPHQ-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.71
Rot. Bonds5

About N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide

N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide (PubChem CID 45176546) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide
PubChem CID45176546
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC NameN-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide
SMILESO=C(Cc1c(F)ccc(F)c1F)NCC1CCC2(CCN(C(=O)C3CC3)CC2)O1
InChIInChI=1S/C21H25F3N2O3/c22-16-3-4-17(23)19(24)15(16)11-18(27)25-12-14-5-6-21(29-14)7-9-26(10-8-21)20(28)13-1-2-13/h3-4,13-14H,1-2,5-12H2,(H,25,27)
InChIKeyJYKZFKWZGPSPHQ-UHFFFAOYSA-N
XLogP2.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide?
The IUPAC name of N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide (CID 45176546) is N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide.
What is the SMILES notation for N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide?
The canonical SMILES for N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide is O=C(Cc1c(F)ccc(F)c1F)NCC1CCC2(CCN(C(=O)C3CC3)CC2)O1.
What is the InChIKey of N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide?
The InChIKey is JYKZFKWZGPSPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c22-16-3-4-17(23)19(24)15(16)11-18(27)25-12-14-5-6-21(29-14)7-9-26(10-8-21)20(28)13-1-2-13/h3-4,13-14H,1-2,5-12H2,(H,25,27).
What are the key properties of N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide?
N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide has a molecular weight of 410.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(cyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide is sourced from PubChem (CID 45176546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).