6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid

C19H21F3N2O4 — CID 146435260

IUPAC6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESCC(C)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CC(C(=O)O)C2)C1=O
InChIInChI=1S/C19H21F3N2O4/c1-11(2)23-10-15(25)24(18(17(23)28)7-13(8-18)16(26)27)9-12-3-5-14(6-4-12)19(20,21)22/h3-6,11,13H,7-10H2,1-2H3,(H,26,27)
InChIKeyRIQDVJNQSAGNGQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.52
Rot. Bonds4

About 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid

6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 146435260) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
PubChem CID146435260
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESCC(C)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CC(C(=O)O)C2)C1=O
InChIInChI=1S/C19H21F3N2O4/c1-11(2)23-10-15(25)24(18(17(23)28)7-13(8-18)16(26)27)9-12-3-5-14(6-4-12)19(20,21)22/h3-6,11,13H,7-10H2,1-2H3,(H,26,27)
InChIKeyRIQDVJNQSAGNGQ-UHFFFAOYSA-N
XLogP2.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid (CID 146435260) is 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid is CC(C)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CC(C(=O)O)C2)C1=O.
What is the InChIKey of 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is RIQDVJNQSAGNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-11(2)23-10-15(25)24(18(17(23)28)7-13(8-18)16(26)27)9-12-3-5-14(6-4-12)19(20,21)22/h3-6,11,13H,7-10H2,1-2H3,(H,26,27).
What are the key properties of 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid?
6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 398.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 146435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).