N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen

C26H35F3N2O3S — CID 170575920

IUPACN-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen
SMILESCC1c2ccccc2C(C)C1Nc1ccc(CN(C)C(=O)C2CCS(=O)(=O)CC2)cc1.FC(F)F.[H][H]
InChIInChI=1S/C25H32N2O3S.CHF3.H2/c1-17-22-6-4-5-7-23(22)18(2)24(17)26-21-10-8-19(9-11-21)16-27(3)25(28)20-12-14-31(29,30)15-13-20;2-1(3)4;/h4-11,17-18,20,24,26H,12-16H2,1-3H3;1H;1H
InChIKeyXVFWVXQYZBJHSH-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.60
Rot. Bonds5

About N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen

N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen (PubChem CID 170575920) has the molecular formula C26H35F3N2O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen.

Molecular Properties

Compound NameN-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen
PubChem CID170575920
Molecular FormulaC26H35F3N2O3S
Molecular Weight512.64 g/mol
Exact Mass512.23
IUPAC NameN-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen
SMILESCC1c2ccccc2C(C)C1Nc1ccc(CN(C)C(=O)C2CCS(=O)(=O)CC2)cc1.FC(F)F.[H][H]
InChIInChI=1S/C25H32N2O3S.CHF3.H2/c1-17-22-6-4-5-7-23(22)18(2)24(17)26-21-10-8-19(9-11-21)16-27(3)25(28)20-12-14-31(29,30)15-13-20;2-1(3)4;/h4-11,17-18,20,24,26H,12-16H2,1-3H3;1H;1H
InChIKeyXVFWVXQYZBJHSH-UHFFFAOYSA-N
XLogP5.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen with MolForge

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Related Compounds

N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170575921
N-[1-[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331318
N-methyl-1,1-dioxo-N-[(4-phenylphenyl)methyl]thiolane-3-carboxamide
CID 134054105
N-[(4-ethylphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630877
4-N-benzyl-1-N-[4-(dimethylamino)phenyl]-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109148333
4-N-benzyl-1-N-(4-methoxyphenyl)-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109148327
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 134012637
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
N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform
CID 170575939
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
2-[4-[(1,1-dioxothian-4-yl)amino]phenyl]-N,N-dimethylacetamide
CID 43720805
1-N,4-N-dibenzyl-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109147881

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen?
The IUPAC name of N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen (CID 170575920) is N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen.
What is the SMILES notation for N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen?
The canonical SMILES for N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen is CC1c2ccccc2C(C)C1Nc1ccc(CN(C)C(=O)C2CCS(=O)(=O)CC2)cc1.FC(F)F.[H][H].
What is the InChIKey of N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen?
The InChIKey is XVFWVXQYZBJHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S.CHF3.H2/c1-17-22-6-4-5-7-23(22)18(2)24(17)26-21-10-8-19(9-11-21)16-27(3)25(28)20-12-14-31(29,30)15-13-20;2-1(3)4;/h4-11,17-18,20,24,26H,12-16H2,1-3H3;1H;1H.
What are the key properties of N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen?
N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen has a molecular weight of 512.64 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1,1-dioxothiane-4-carboxamide;fluoroform;molecular hydrogen is sourced from PubChem (CID 170575920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).