3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C24H30F3N3O4 — CID 123433893

IUPAC3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCNc2cccc(C(F)(F)F)c2)C2(CCN(CC3CCOC3)CC2)OC1=O
InChIInChI=1S/C24H30F3N3O4/c1-16-20(21(31)29-9-8-28-19-4-2-3-18(13-19)24(25,26)27)23(34-22(16)32)6-10-30(11-7-23)14-17-5-12-33-15-17/h2-4,13,17,28H,5-12,14-15H2,1H3,(H,29,31)
InChIKeyNIHOFJDQDGTBKF-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.98
Rot. Bonds7

About 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 123433893) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID123433893
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Name3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCNc2cccc(C(F)(F)F)c2)C2(CCN(CC3CCOC3)CC2)OC1=O
InChIInChI=1S/C24H30F3N3O4/c1-16-20(21(31)29-9-8-28-19-4-2-3-18(13-19)24(25,26)27)23(34-22(16)32)6-10-30(11-7-23)14-17-5-12-33-15-17/h2-4,13,17,28H,5-12,14-15H2,1H3,(H,29,31)
InChIKeyNIHOFJDQDGTBKF-UHFFFAOYSA-N
XLogP2.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 123185818
8-ethyl-3-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 70813820
4-methyl-1-(oxan-4-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447830
8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 162558684
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
8-ethyl-3,8-dimethyl-2-oxo-N-[4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 162590777
1-[[(3R)-oxolan-3-yl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 95339702
8-benzyl-N-(3-fluorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757913
[2-hydroxy-3-methyl-8-[[(3R)-oxolan-3-yl]methyl]-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 162590799
N-[2-(azepan-1-yl)ethyl]-8-ethyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906684
1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155853634
4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
CID 70788551

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 123433893) is 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)NCCNc2cccc(C(F)(F)F)c2)C2(CCN(CC3CCOC3)CC2)OC1=O.
What is the InChIKey of 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is NIHOFJDQDGTBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O4/c1-16-20(21(31)29-9-8-28-19-4-2-3-18(13-19)24(25,26)27)23(34-22(16)32)6-10-30(11-7-23)14-17-5-12-33-15-17/h2-4,13,17,28H,5-12,14-15H2,1H3,(H,29,31).
What are the key properties of 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 123433893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).