3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid

C21H26ClF3N2O3 — CID 123363972

IUPAC3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
SMILESCC(C(C(=O)Nc1cc(CCC(=O)O)ccc1Cl)N1CCC2(CC1)CC2)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O3/c1-13(21(23,24)25)18(27-10-8-20(6-7-20)9-11-27)19(30)26-16-12-14(2-4-15(16)22)3-5-17(28)29/h2,4,12-13,18H,3,5-11H2,1H3,(H,26,30)(H,28,29)
InChIKeyJGRAWYBSHLIENQ-UHFFFAOYSA-N
MW446.90 g/mol
LogP4.74
Rot. Bonds7

About 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid

3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid (PubChem CID 123363972) has the molecular formula C21H26ClF3N2O3 and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
PubChem CID123363972
Molecular FormulaC21H26ClF3N2O3
Molecular Weight446.90 g/mol
Exact Mass446.16
IUPAC Name3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
SMILESCC(C(C(=O)Nc1cc(CCC(=O)O)ccc1Cl)N1CCC2(CC1)CC2)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O3/c1-13(21(23,24)25)18(27-10-8-20(6-7-20)9-11-27)19(30)26-16-12-14(2-4-15(16)22)3-5-17(28)29/h2,4,12-13,18H,3,5-11H2,1H3,(H,26,30)(H,28,29)
InChIKeyJGRAWYBSHLIENQ-UHFFFAOYSA-N
XLogP4.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid with MolForge

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Related Compounds

3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 118106549
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 90022843
(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106726
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 58288418
tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 76742024
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
CID 141007959
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid (CID 123363972) is 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid is CC(C(C(=O)Nc1cc(CCC(=O)O)ccc1Cl)N1CCC2(CC1)CC2)C(F)(F)F.
What is the InChIKey of 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid?
The InChIKey is JGRAWYBSHLIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O3/c1-13(21(23,24)25)18(27-10-8-20(6-7-20)9-11-27)19(30)26-16-12-14(2-4-15(16)22)3-5-17(28)29/h2,4,12-13,18H,3,5-11H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid?
3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid has a molecular weight of 446.90 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid is sourced from PubChem (CID 123363972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).