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

C16H12F3N3O5S — CID 40929738

IUPAC(4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C16H12F3N3O5S/c17-16(18,19)15(25)11(13(23)10-6-3-7-28-10)12(20-14(24)21-15)8-4-1-2-5-9(8)22(26)27/h1-7,11-12,25H,(H2,20,21,24)/t11-,12-,15-/m0/s1
InChIKeyXHWWAARUXDSGHW-HUBLWGQQSA-N
MW415.35 g/mol
LogP2.76
Rot. Bonds4

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

(4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 40929738) has the molecular formula C16H12F3N3O5S and a molecular weight of 415.35 g/mol. Its IUPAC name is (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID40929738
Molecular FormulaC16H12F3N3O5S
Molecular Weight415.35 g/mol
Exact Mass415.04
IUPAC Name(4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C16H12F3N3O5S/c17-16(18,19)15(25)11(13(23)10-6-3-7-28-10)12(20-14(24)21-15)8-4-1-2-5-9(8)22(26)27/h1-7,11-12,25H,(H2,20,21,24)/t11-,12-,15-/m0/s1
InChIKeyXHWWAARUXDSGHW-HUBLWGQQSA-N
XLogP2.76
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5S,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596339
(4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 6595866
(4R,5S,6R)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 40807304
(4R,5S,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124744230
6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4674281
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119
4-hydroxy-5-(thiophene-2-carbonyl)-6-thiophen-3-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 5311519
[(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 98422329
(4S,5R,6S)-6-(3,4-dihydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92521114
(4S,5S,6S)-4-hydroxy-6-pyridin-3-yl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7214695

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 40929738) is (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2ccccc2[N+](=O)[O-])[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is XHWWAARUXDSGHW-HUBLWGQQSA-N. The full InChI is InChI=1S/C16H12F3N3O5S/c17-16(18,19)15(25)11(13(23)10-6-3-7-28-10)12(20-14(24)21-15)8-4-1-2-5-9(8)22(26)27/h1-7,11-12,25H,(H2,20,21,24)/t11-,12-,15-/m0/s1.
What are the key properties of (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 415.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 40929738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).