(4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one

C16H14F3N3O3S — CID 7111333

About (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7111333) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
• PubChem CID: 7111333
• Molecular Formula: C16H14F3N3O3S
• Molecular Weight: 385.37 g/mol
• Exact Mass: 385.07
• IUPAC Name: (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
• SMILES: CN1C(=O)N[C@H](c2cccnc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O3S/c1-22-14(24)21-12(9-4-2-6-20-8-9)11(15(22,25)16(17,18)19)13(23)10-5-3-7-26-10/h2-8,11-12,25H,1H3,(H,21,24)/t11-,12+,15-/m0/s1
• InChIKey: FOMXGRXQNHKVHM-ZOWXZIJZSA-N
• XLogP: 2.59
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.37
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?

The IUPAC name of (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 7111333) is (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

What is the SMILES notation for (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?

The canonical SMILES for (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is CN1C(=O)N[C@H](c2cccnc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F.

What is the InChIKey of (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?

The InChIKey is FOMXGRXQNHKVHM-ZOWXZIJZSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c1-22-14(24)21-12(9-4-2-6-20-8-9)11(15(22,25)16(17,18)19)13(23)10-5-3-7-26-10/h2-8,11-12,25H,1H3,(H,21,24)/t11-,12+,15-/m0/s1.

What are the key properties of (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?

(4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 385.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7111333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).