9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde

C24H19F4N3O3 — CID 167564879

IUPAC9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde
SMILESC#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CCN(C=O)C3)C2=O)c(F)c1
InChIInChI=1S/C24H19F4N3O3/c1-2-16-5-8-20(19(25)11-16)30-13-21(33)31(23(22(30)34)9-10-29(14-23)15-32)12-17-3-6-18(7-4-17)24(26,27)28/h1,3-8,11,15H,9-10,12-14H2
InChIKeyFDJAQRMQIJXQIA-UHFFFAOYSA-N
MW473.43 g/mol
LogP2.80
Rot. Bonds4

About 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde

9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde (PubChem CID 167564879) has the molecular formula C24H19F4N3O3 and a molecular weight of 473.43 g/mol. Its IUPAC name is 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde.

Molecular Properties

Compound Name9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde
PubChem CID167564879
Molecular FormulaC24H19F4N3O3
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC Name9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde
SMILESC#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CCN(C=O)C3)C2=O)c(F)c1
InChIInChI=1S/C24H19F4N3O3/c1-2-16-5-8-20(19(25)11-16)30-13-21(33)31(23(22(30)34)9-10-29(14-23)15-32)12-17-3-6-18(7-4-17)24(26,27)28/h1,3-8,11,15H,9-10,12-14H2
InChIKeyFDJAQRMQIJXQIA-UHFFFAOYSA-N
XLogP2.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile
CID 146465175
(5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione
CID 167563079
(5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 167617846
4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile
CID 146465710
6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione
CID 167702781
bis(carbon dioxide);4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;3-fluoro-4-[2-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
CID 161411918
4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 146425389
methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate
CID 146492918
3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
CID 146465176
8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide
CID 167595111
8-(4-cyano-2-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 167642877
methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate
CID 146435048

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde?
The IUPAC name of 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde (CID 167564879) is 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde.
What is the SMILES notation for 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde?
The canonical SMILES for 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde is C#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CCN(C=O)C3)C2=O)c(F)c1.
What is the InChIKey of 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde?
The InChIKey is FDJAQRMQIJXQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O3/c1-2-16-5-8-20(19(25)11-16)30-13-21(33)31(23(22(30)34)9-10-29(14-23)15-32)12-17-3-6-18(7-4-17)24(26,27)28/h1,3-8,11,15H,9-10,12-14H2.
What are the key properties of 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde?
9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde has a molecular weight of 473.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde is sourced from PubChem (CID 167564879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).