2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid

C24H27F3N2O3S — CID 59693398

IUPAC2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid
SMILESCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C24H27F3N2O3S/c1-4-11-29(22(32)28-18-8-6-17(7-9-18)24(25,26)27)19-12-15-5-10-20(14-16(15)13-19)33-23(2,3)21(30)31/h5-10,14,19H,4,11-13H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyJZPVWNKPIQSWNQ-UHFFFAOYSA-N
MW480.55 g/mol
LogP6.07
Rot. Bonds7

About 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid

2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid (PubChem CID 59693398) has the molecular formula C24H27F3N2O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid
PubChem CID59693398
Molecular FormulaC24H27F3N2O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC Name2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid
SMILESCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C24H27F3N2O3S/c1-4-11-29(22(32)28-18-8-6-17(7-9-18)24(25,26)27)19-12-15-5-10-20(14-16(15)13-19)33-23(2,3)21(30)31/h5-10,14,19H,4,11-13H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyJZPVWNKPIQSWNQ-UHFFFAOYSA-N
XLogP6.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic 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-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid (CID 59693398) is 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid is CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1.
What is the InChIKey of 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid?
The InChIKey is JZPVWNKPIQSWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3S/c1-4-11-29(22(32)28-18-8-6-17(7-9-18)24(25,26)27)19-12-15-5-10-20(14-16(15)13-19)33-23(2,3)21(30)31/h5-10,14,19H,4,11-13H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid?
2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid has a molecular weight of 480.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59693398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).