N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide

C22H22F6N2OS — CID 166911009

About N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide

N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide (PubChem CID 166911009) has the molecular formula C22H22F6N2OS and a molecular weight of 476.49 g/mol. Its IUPAC name is N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide
• PubChem CID: 166911009
• Molecular Formula: C22H22F6N2OS
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.14
• IUPAC Name: N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide
• SMILES: CCC(C)n1cc([C@H](NS(C)=O)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
• InChI: InChI=1S/C22H22F6N2OS/c1-4-13(2)30-12-17(20(22(26,27)28)29-32(3)31)16-10-9-14(11-19(16)30)15-7-5-6-8-18(15)21(23,24)25/h5-13,20,29H,4H2,1-3H3/t13?,20-,32?/m0/s1
• InChIKey: FRWMXMYUHATMAX-KRMJHCFPSA-N
• XLogP: 6.78
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide?

The IUPAC name of N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide (CID 166911009) is N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide.

What is the SMILES notation for N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide?

The canonical SMILES for N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide is CCC(C)n1cc([C@H](NS(C)=O)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21.

What is the InChIKey of N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide?

The InChIKey is FRWMXMYUHATMAX-KRMJHCFPSA-N. The full InChI is InChI=1S/C22H22F6N2OS/c1-4-13(2)30-12-17(20(22(26,27)28)29-32(3)31)16-10-9-14(11-19(16)30)15-7-5-6-8-18(15)21(23,24)25/h5-13,20,29H,4H2,1-3H3/t13?,20-,32?/m0/s1.

What are the key properties of N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide?

N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide has a molecular weight of 476.49 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-butan-2-yl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]methanesulfinamide is sourced from PubChem (CID 166911009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).