2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

C16H23F3N4O2 — CID 131682740

IUPAC2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
SMILESCc1cc(CN2CC(C(=O)NCC(F)(F)F)C3(CCOCC3)C2)n[nH]1
InChIInChI=1S/C16H23F3N4O2/c1-11-6-12(22-21-11)7-23-8-13(14(24)20-9-16(17,18)19)15(10-23)2-4-25-5-3-15/h6,13H,2-5,7-10H2,1H3,(H,20,24)(H,21,22)
InChIKeyOPAKHJUTDMRENY-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.63
Rot. Bonds4

About 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide (PubChem CID 131682740) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
PubChem CID131682740
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
SMILESCc1cc(CN2CC(C(=O)NCC(F)(F)F)C3(CCOCC3)C2)n[nH]1
InChIInChI=1S/C16H23F3N4O2/c1-11-6-12(22-21-11)7-23-8-13(14(24)20-9-16(17,18)19)15(10-23)2-4-25-5-3-15/h6,13H,2-5,7-10H2,1H3,(H,20,24)(H,21,22)
InChIKeyOPAKHJUTDMRENY-UHFFFAOYSA-N
XLogP1.63
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide (CID 131682740) is 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide is Cc1cc(CN2CC(C(=O)NCC(F)(F)F)C3(CCOCC3)C2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is OPAKHJUTDMRENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-11-6-12(22-21-11)7-23-8-13(14(24)20-9-16(17,18)19)15(10-23)2-4-25-5-3-15/h6,13H,2-5,7-10H2,1H3,(H,20,24)(H,21,22).
What are the key properties of 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 360.38 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 131682740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).