N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C19H23F4N3O4 — CID 155826788

IUPACN-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CC(C(=O)NCc3ccc(F)cc3)=NO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O2.C2HF3O2/c1-12(2)21-8-7-17(11-21)9-15(20-23-17)16(22)19-10-13-3-5-14(18)6-4-13;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyPSRXJUWPMXPTCP-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.70
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826788) has the molecular formula C19H23F4N3O4 and a molecular weight of 433.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826788
Molecular FormulaC19H23F4N3O4
Molecular Weight433.40 g/mol
Exact Mass433.16
IUPAC NameN-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CC(C(=O)NCc3ccc(F)cc3)=NO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O2.C2HF3O2/c1-12(2)21-8-7-17(11-21)9-15(20-23-17)16(22)19-10-13-3-5-14(18)6-4-13;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyPSRXJUWPMXPTCP-UHFFFAOYSA-N
XLogP2.70
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155838652
(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491791
(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491798
N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131657089
(5R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491774
(5S)-N-[(4-fluorophenyl)methyl]-7-(pyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491786
N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155842427
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781131
9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155838823
9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171695428
9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864755
azane;N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 69316462

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155826788) is N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N1CCC2(CC(C(=O)NCc3ccc(F)cc3)=NO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PSRXJUWPMXPTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2.C2HF3O2/c1-12(2)21-8-7-17(11-21)9-15(20-23-17)16(22)19-10-13-3-5-14(18)6-4-13;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3,(H,19,22);(H,6,7).
What are the key properties of N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).