3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C22H21F3N4O3 — CID 27558311

IUPAC3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)16-8-4-5-9-17(16)26-19(31)28-12-10-21(11-13-28)18(30)29(20(32)27-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,26,31)(H,27,32)
InChIKeyNZXPNHPDQATKPW-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.82
Rot. Bonds3

About 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 27558311) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID27558311
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)16-8-4-5-9-17(16)26-19(31)28-12-10-21(11-13-28)18(30)29(20(32)27-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,26,31)(H,27,32)
InChIKeyNZXPNHPDQATKPW-UHFFFAOYSA-N
XLogP3.82
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 3857364
4-methyl-4-N-[(4-methylphenyl)methyl]-1-N-[2-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxamide
CID 53070861
N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 970571
N-(3-chloro-4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42109537
8-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 42065010
3-phenyl-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11965304
(3R)-3-phenyl-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 51895142
4-benzhydryl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2212510

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 27558311) is 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is NZXPNHPDQATKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c23-22(24,25)16-8-4-5-9-17(16)26-19(31)28-12-10-21(11-13-28)18(30)29(20(32)27-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,26,31)(H,27,32).
What are the key properties of 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 27558311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).