N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide

C26H31F3N2OS — CID 170330981

IUPACN-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N2OS/c1-25(2)21-7-5-4-6-19(21)16-22(25)30-20-10-8-17(9-11-20)23(26(27,28)29)31(3)24(32)18-12-14-33-15-13-18/h4-11,18,22-23,30H,12-16H2,1-3H3/t22?,23-/m0/s1
InChIKeySYGPLWSIBLOGTH-WCSIJFPASA-N
MW476.61 g/mol
LogP6.21
Rot. Bonds5

About N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide

N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (PubChem CID 170330981) has the molecular formula C26H31F3N2OS and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
PubChem CID170330981
Molecular FormulaC26H31F3N2OS
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC NameN-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N2OS/c1-25(2)21-7-5-4-6-19(21)16-22(25)30-20-10-8-17(9-11-20)23(26(27,28)29)31(3)24(32)18-12-14-33-15-13-18/h4-11,18,22-23,30H,12-16H2,1-3H3/t22?,23-/m0/s1
InChIKeySYGPLWSIBLOGTH-WCSIJFPASA-N
XLogP6.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (CID 170330981) is N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is CN(C(=O)C1CCSCC1)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The InChIKey is SYGPLWSIBLOGTH-WCSIJFPASA-N. The full InChI is InChI=1S/C26H31F3N2OS/c1-25(2)21-7-5-4-6-19(21)16-22(25)30-20-10-8-17(9-11-20)23(26(27,28)29)31(3)24(32)18-12-14-33-15-13-18/h4-11,18,22-23,30H,12-16H2,1-3H3/t22?,23-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is sourced from PubChem (CID 170330981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).