tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C25H27F4N3O3 — CID 134540365

IUPACtert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(F)(F)F)cc1F)CN2c1ccccc1
InChIInChI=1S/C25H27F4N3O3/c1-23(2,3)35-22(34)30-13-11-24(12-14-30)21(33)31(16-32(24)18-7-5-4-6-8-18)20-10-9-17(15-19(20)26)25(27,28)29/h4-10,15H,11-14,16H2,1-3H3
InChIKeyDFIQXUPJKACNAF-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.42
Rot. Bonds2

About tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 134540365) has the molecular formula C25H27F4N3O3 and a molecular weight of 493.50 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID134540365
Molecular FormulaC25H27F4N3O3
Molecular Weight493.50 g/mol
Exact Mass493.20
IUPAC Nametert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(F)(F)F)cc1F)CN2c1ccccc1
InChIInChI=1S/C25H27F4N3O3/c1-23(2,3)35-22(34)30-13-11-24(12-14-30)21(33)31(16-32(24)18-7-5-4-6-8-18)20-10-9-17(15-19(20)26)25(27,28)29/h4-10,15H,11-14,16H2,1-3H3
InChIKeyDFIQXUPJKACNAF-UHFFFAOYSA-N
XLogP5.42
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 134540512
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CID 59688382
benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58046700
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
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tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58046704
dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate
CID 87855059
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 134540365) is tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(F)(F)F)cc1F)CN2c1ccccc1.
What is the InChIKey of tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is DFIQXUPJKACNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3/c1-23(2,3)35-22(34)30-13-11-24(12-14-30)21(33)31(16-32(24)18-7-5-4-6-8-18)20-10-9-17(15-19(20)26)25(27,28)29/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 493.50 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 134540365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).