1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide

C28H20F9N5O4S — CID 138596580

About 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide

1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 138596580) has the molecular formula C28H20F9N5O4S and a molecular weight of 693.55 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide
• PubChem CID: 138596580
• Molecular Formula: C28H20F9N5O4S
• Molecular Weight: 693.55 g/mol
• Exact Mass: 693.11
• IUPAC Name: 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)NC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cccc(C(F)(F)F)n4)ccc3O2)c(C(F)(F)F)n1
• InChI: InChI=1S/C28H20F9N5O4S/c1-41-14-19(24(40-41)28(35,36)37)25(43)38-12-17-13-42(47(44,45)18-5-2-4-16(11-18)26(29,30)31)21-10-15(8-9-22(21)46-17)20-6-3-7-23(39-20)27(32,33)34/h2-11,14,17H,12-13H2,1H3,(H,38,43)/t17-/m0/s1
• InChIKey: OREFJHIIEYGUNP-KRWDZBQOSA-N
• XLogP: 5.92
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide?

The IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide (CID 138596580) is 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cccc(C(F)(F)F)n4)ccc3O2)c(C(F)(F)F)n1.

What is the InChIKey of 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide?

The InChIKey is OREFJHIIEYGUNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H20F9N5O4S/c1-41-14-19(24(40-41)28(35,36)37)25(43)38-12-17-13-42(47(44,45)18-5-2-4-16(11-18)26(29,30)31)21-10-15(8-9-22(21)46-17)20-6-3-7-23(39-20)27(32,33)34/h2-11,14,17H,12-13H2,1H3,(H,38,43)/t17-/m0/s1.

What are the key properties of 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide?

1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 693.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-(trifluoromethyl)-N-[[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 138596580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).