N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform

C24H28ClF3N2O2S — CID 170575939

IUPACN-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform
SMILESCN(Cc1ccc(NC2Cc3ccc(Cl)cc3C2)cc1)C(=O)C1CCS(=O)CC1.FC(F)F
InChIInChI=1S/C23H27ClN2O2S.CHF3/c1-26(23(27)17-8-10-29(28)11-9-17)15-16-2-6-21(7-3-16)25-22-13-18-4-5-20(24)12-19(18)14-22;2-1(3)4/h2-7,12,17,22,25H,8-11,13-15H2,1H3;1H
InChIKeyFHNRBJWWUZQOMU-UHFFFAOYSA-N
MW501.01 g/mol
LogP5.21
Rot. Bonds5

About N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform

N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform (PubChem CID 170575939) has the molecular formula C24H28ClF3N2O2S and a molecular weight of 501.01 g/mol. Its IUPAC name is N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform.

Molecular Properties

Compound NameN-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform
PubChem CID170575939
Molecular FormulaC24H28ClF3N2O2S
Molecular Weight501.01 g/mol
Exact Mass500.15
IUPAC NameN-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform
SMILESCN(Cc1ccc(NC2Cc3ccc(Cl)cc3C2)cc1)C(=O)C1CCS(=O)CC1.FC(F)F
InChIInChI=1S/C23H27ClN2O2S.CHF3/c1-26(23(27)17-8-10-29(28)11-9-17)15-16-2-6-21(7-3-16)25-22-13-18-4-5-20(24)12-19(18)14-22;2-1(3)4/h2-7,12,17,22,25H,8-11,13-15H2,1H3;1H
InChIKeyFHNRBJWWUZQOMU-UHFFFAOYSA-N
XLogP5.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform with MolForge

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Related Compounds

N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330714
5-chloro-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
CID 115348856
5-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-inden-2-amine
CID 115348768
N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide
CID 170419386
2-chloro-4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]benzamide
CID 115348892
N-[(4-chlorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 63005156
5-chloro-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-2-amine
CID 115348720
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
N-[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-6-oxopiperidine-2-carboxamide
CID 170331132
N-[(3,4-difluorophenyl)methyl]-N-methylspiro[2.5]octane-6-carboxamide
CID 146136290
N-[(4-ethylphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630877
4-(aminomethyl)-N-[(3,4-difluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79512301

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform?
The IUPAC name of N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform (CID 170575939) is N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform.
What is the SMILES notation for N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform?
The canonical SMILES for N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform is CN(Cc1ccc(NC2Cc3ccc(Cl)cc3C2)cc1)C(=O)C1CCS(=O)CC1.FC(F)F.
What is the InChIKey of N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform?
The InChIKey is FHNRBJWWUZQOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2S.CHF3/c1-26(23(27)17-8-10-29(28)11-9-17)15-16-2-6-21(7-3-16)25-22-13-18-4-5-20(24)12-19(18)14-22;2-1(3)4/h2-7,12,17,22,25H,8-11,13-15H2,1H3;1H.
What are the key properties of N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform?
N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform has a molecular weight of 501.01 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]methyl]-N-methyl-1-oxothiane-4-carboxamide;fluoroform is sourced from PubChem (CID 170575939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).