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

C29H29F6N3O3S — CID 10304406

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 10304406) has the molecular formula C29H29F6N3O3S and a molecular weight of 613.62 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(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-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 10304406
• Molecular Formula: C29H29F6N3O3S
• Molecular Weight: 613.62 g/mol
• Exact Mass: 613.18
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1ccccc1-c1cc(N2CCS(=O)(=O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F6N3O3S/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-42(40,41)12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3
• InChIKey: VJYRMMZALMMXPM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(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-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 10304406) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(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-(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-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1ccccc1-c1cc(N2CCS(=O)(=O)CC2)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-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is VJYRMMZALMMXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O3S/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-42(40,41)12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 613.62 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 10304406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).