2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

C30H31F6N3O4S — CID 11158011

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 11158011) has the molecular formula C30H31F6N3O4S and a molecular weight of 643.65 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 11158011
• Molecular Formula: C30H31F6N3O4S
• Molecular Weight: 643.65 g/mol
• Exact Mass: 643.19
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1ccccc1-c1cc(N2CCS(=O)(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H31F6N3O4S/c1-18-7-5-6-8-23(18)24-14-26(39-9-10-44(42,43)17-22(39)16-40)37-15-25(24)38(4)27(41)28(2,3)19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h5-8,11-15,22,40H,9-10,16-17H2,1-4H3
• InChIKey: CCMKOVAONIBGRT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 11158011) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1ccccc1-c1cc(N2CCS(=O)(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is CCMKOVAONIBGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O4S/c1-18-7-5-6-8-23(18)24-14-26(39-9-10-44(42,43)17-22(39)16-40)37-15-25(24)38(4)27(41)28(2,3)19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h5-8,11-15,22,40H,9-10,16-17H2,1-4H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 643.65 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11158011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).