N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C24H27F3N2O3S — CID 170576065

IUPACN-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(NC2Cc3ccccc3C2)cc1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3S/c1-29(23(30)17-10-12-33(31,32)13-11-17)22(24(25,26)27)16-6-8-20(9-7-16)28-21-14-18-4-2-3-5-19(18)15-21/h2-9,17,21-22,28H,10-15H2,1H3/t22-/m0/s1
InChIKeyPGWZBCCIRUUFDW-QFIPXVFZSA-N
MW480.55 g/mol
LogP4.15
Rot. Bonds5

About N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 170576065) has the molecular formula C24H27F3N2O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
PubChem CID170576065
Molecular FormulaC24H27F3N2O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC NameN-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(NC2Cc3ccccc3C2)cc1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3S/c1-29(23(30)17-10-12-33(31,32)13-11-17)22(24(25,26)27)16-6-8-20(9-7-16)28-21-14-18-4-2-3-5-19(18)15-21/h2-9,17,21-22,28H,10-15H2,1H3/t22-/m0/s1
InChIKeyPGWZBCCIRUUFDW-QFIPXVFZSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide 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 N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 170576065) is N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(NC2Cc3ccccc3C2)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is PGWZBCCIRUUFDW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27F3N2O3S/c1-29(23(30)17-10-12-33(31,32)13-11-17)22(24(25,26)27)16-6-8-20(9-7-16)28-21-14-18-4-2-3-5-19(18)15-21/h2-9,17,21-22,28H,10-15H2,1H3/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 170576065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).