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

C30H32F7N3O3S — CID 142926975

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane (PubChem CID 142926975) has the molecular formula C30H32F7N3O3S and a molecular weight of 647.66 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane
• PubChem CID: 142926975
• Molecular Formula: C30H32F7N3O3S
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.21
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane
• SMILES: CC.Cc1cc(F)ccc1-c1cc(N2CCS(=O)(=O)CC2)ncc1N(C)C(=O)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H26F7N3O3S.C2H6/c1-16-10-21(29)4-5-22(16)23-14-25(38-6-8-42(40,41)9-7-38)36-15-24(23)37(3)26(39)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35;1-2/h4-5,10-15,17H,6-9H2,1-3H3;1-2H3
• InChIKey: YZIFRUPSZJBOTA-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	7.26
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-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane (CID 142926975) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane is CC.Cc1cc(F)ccc1-c1cc(N2CCS(=O)(=O)CC2)ncc1N(C)C(=O)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-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane?

The InChIKey is YZIFRUPSZJBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F7N3O3S.C2H6/c1-16-10-21(29)4-5-22(16)23-14-25(38-6-8-42(40,41)9-7-38)36-15-24(23)37(3)26(39)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35;1-2/h4-5,10-15,17H,6-9H2,1-3H3;1-2H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane has a molecular weight of 647.66 g/mol, XLogP of 7.26, 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-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane is sourced from PubChem (CID 142926975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).