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

C26H31F3N2O3S — CID 170331318

IUPACN-[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
SMILESCC1c2ccccc2C(C)C1Nc1ccc(C(N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N2O3S/c1-16-21-6-4-5-7-22(21)17(2)23(16)30-20-10-8-18(9-11-20)24(26(27,28)29)31(3)25(32)19-12-14-35(33,34)15-13-19/h4-11,16-17,19,23-24,30H,12-15H2,1-3H3
InChIKeyDFSPOUDGYSFPRL-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.27
Rot. Bonds5

About 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

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 (PubChem CID 170331318) has the molecular formula C26H31F3N2O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170331318
Molecular FormulaC26H31F3N2O3S
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC NameN-[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
SMILESCC1c2ccccc2C(C)C1Nc1ccc(C(N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N2O3S/c1-16-21-6-4-5-7-22(21)17(2)23(16)30-20-10-8-18(9-11-20)24(26(27,28)29)31(3)25(32)19-12-14-35(33,34)15-13-19/h4-11,16-17,19,23-24,30H,12-15H2,1-3H3
InChIKeyDFSPOUDGYSFPRL-UHFFFAOYSA-N
XLogP5.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
CID 167302642
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-[[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-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 170331152
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 169088297
N-[(1S)-1-[4-[(7-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252576
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[5-[(4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]ethyl]thiane-4-carboxamide
CID 170331262
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330981
N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331422
N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252608
N-[(1S)-1-[5-[(5-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1c2ccccc2C(C)C1Nc1ccc(C(N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is DFSPOUDGYSFPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3S/c1-16-21-6-4-5-7-22(21)17(2)23(16)30-20-10-8-18(9-11-20)24(26(27,28)29)31(3)25(32)19-12-14-35(33,34)15-13-19/h4-11,16-17,19,23-24,30H,12-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 508.61 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170331318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).