2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid

C23H25F3N2O4S — CID 59693392

IUPAC2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1cccc(OC(F)(F)F)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C23H25F3N2O4S/c1-4-28(21(31)27-16-6-5-7-18(13-16)32-23(24,25)26)17-10-14-8-9-19(12-15(14)11-17)33-22(2,3)20(29)30/h5-9,12-13,17H,4,10-11H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyGTTDFCSFGSIANS-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.56
Rot. Bonds7

About 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59693392) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59693392
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1cccc(OC(F)(F)F)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C23H25F3N2O4S/c1-4-28(21(31)27-16-6-5-7-18(13-16)32-23(24,25)26)17-10-14-8-9-19(12-15(14)11-17)33-22(2,3)20(29)30/h5-9,12-13,17H,4,10-11H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyGTTDFCSFGSIANS-UHFFFAOYSA-N
XLogP5.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid (CID 59693392) is 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid is CCN(C(=O)Nc1cccc(OC(F)(F)F)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1.
What is the InChIKey of 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is GTTDFCSFGSIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-4-28(21(31)27-16-6-5-7-18(13-16)32-23(24,25)26)17-10-14-8-9-19(12-15(14)11-17)33-22(2,3)20(29)30/h5-9,12-13,17H,4,10-11H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 482.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59693392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).