N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide

C24H26ClF3N2OS — CID 170330714

IUPACN-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)[C@@H](c1ccc(NC2Cc3ccc(Cl)cc3C2)cc1)C(F)(F)F
InChIInChI=1S/C24H26ClF3N2OS/c1-30(23(31)16-8-10-32-11-9-16)22(24(26,27)28)15-3-6-20(7-4-15)29-21-13-17-2-5-19(25)12-18(17)14-21/h2-7,12,16,21-22,29H,8-11,13-14H2,1H3/t21?,22-/m0/s1
InChIKeyQXOWZIWDGJDUOB-KEKNWZKVSA-N
MW483.00 g/mol
LogP6.12
Rot. Bonds5

About N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide

N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (PubChem CID 170330714) has the molecular formula C24H26ClF3N2OS and a molecular weight of 483.00 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
PubChem CID170330714
Molecular FormulaC24H26ClF3N2OS
Molecular Weight483.00 g/mol
Exact Mass482.14
IUPAC NameN-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)[C@@H](c1ccc(NC2Cc3ccc(Cl)cc3C2)cc1)C(F)(F)F
InChIInChI=1S/C24H26ClF3N2OS/c1-30(23(31)16-8-10-32-11-9-16)22(24(26,27)28)15-3-6-20(7-4-15)29-21-13-17-2-5-19(25)12-18(17)14-21/h2-7,12,16,21-22,29H,8-11,13-14H2,1H3/t21?,22-/m0/s1
InChIKeyQXOWZIWDGJDUOB-KEKNWZKVSA-N
XLogP6.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 56.12
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-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The IUPAC name of 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) is N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is CN(C(=O)C1CCSCC1)[C@@H](c1ccc(NC2Cc3ccc(Cl)cc3C2)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The InChIKey is QXOWZIWDGJDUOB-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H26ClF3N2OS/c1-30(23(31)16-8-10-32-11-9-16)22(24(26,27)28)15-3-6-20(7-4-15)29-21-13-17-2-5-19(25)12-18(17)14-21/h2-7,12,16,21-22,29H,8-11,13-14H2,1H3/t21?,22-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
N-[(1S)-1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide has a molecular weight of 483.00 g/mol, XLogP of 6.12, 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-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is sourced from PubChem (CID 170330714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).