N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide

C21H27F3N2O2 — CID 126780903

IUPACN-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide
SMILESO=C(NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)N1CCC2(CCC2)C1
InChIInChI=1S/C21H27F3N2O2/c22-21(23,24)17-4-1-3-16(13-17)20(8-11-28-12-9-20)14-25-18(27)26-10-7-19(15-26)5-2-6-19/h1,3-4,13H,2,5-12,14-15H2,(H,25,27)
InChIKeyCQOMQOVJDBCVLE-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.34
Rot. Bonds3

About N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide

N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide (PubChem CID 126780903) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide
PubChem CID126780903
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC NameN-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide
SMILESO=C(NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)N1CCC2(CCC2)C1
InChIInChI=1S/C21H27F3N2O2/c22-21(23,24)17-4-1-3-16(13-17)20(8-11-28-12-9-20)14-25-18(27)26-10-7-19(15-26)5-2-6-19/h1,3-4,13H,2,5-12,14-15H2,(H,25,27)
InChIKeyCQOMQOVJDBCVLE-UHFFFAOYSA-N
XLogP4.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 155949071
1-ethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]piperidine-2-carboxamide
CID 126770138
1-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]cyclopropane-1,1-dicarboxamide
CID 75373653
1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
CID 94656629
3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide
CID 119749716
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733295
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119805118
4-amino-3-methoxy-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]butanamide
CID 120590246
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
N-[2-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]ethyl]propanamide
CID 71998503
N-[(1-phenylcyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46699763
2,4-dimethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 56798727

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide (CID 126780903) is N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide is O=C(NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)N1CCC2(CCC2)C1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide?
The InChIKey is CQOMQOVJDBCVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c22-21(23,24)17-4-1-3-16(13-17)20(8-11-28-12-9-20)14-25-18(27)26-10-7-19(15-26)5-2-6-19/h1,3-4,13H,2,5-12,14-15H2,(H,25,27).
What are the key properties of N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide?
N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-6-azaspiro[3.4]octane-6-carboxamide is sourced from PubChem (CID 126780903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).