(4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

C15H12F3N3O3S — CID 1415421

IUPAC(4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2cccs2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)8-3-1-5-19-7-8)11(20-13(23)21-14)9-4-2-6-25-9/h1-7,10-11,24H,(H2,20,21,23)/t10-,11+,14-/m0/s1
InChIKeyDHXMJAXEVDILKL-WDMOLILDSA-N
MW371.34 g/mol
LogP2.25
Rot. Bonds3

About (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 1415421) has the molecular formula C15H12F3N3O3S and a molecular weight of 371.34 g/mol. Its IUPAC name is (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID1415421
Molecular FormulaC15H12F3N3O3S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC Name(4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2cccs2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)8-3-1-5-19-7-8)11(20-13(23)21-14)9-4-2-6-25-9/h1-7,10-11,24H,(H2,20,21,23)/t10-,11+,14-/m0/s1
InChIKeyDHXMJAXEVDILKL-WDMOLILDSA-N
XLogP2.25
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 1415421) is (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2cccs2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is DHXMJAXEVDILKL-WDMOLILDSA-N. The full InChI is InChI=1S/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)8-3-1-5-19-7-8)11(20-13(23)21-14)9-4-2-6-25-9/h1-7,10-11,24H,(H2,20,21,23)/t10-,11+,14-/m0/s1.
What are the key properties of (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 371.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-hydroxy-5-(pyridine-3-carbonyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 1415421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).