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

C18H16F3N3O5S — CID 6595866

IUPAC(4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCN1C(=O)N[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C18H16F3N3O5S/c1-2-23-16(26)22-14(10-6-3-4-7-11(10)24(28)29)13(17(23,27)18(19,20)21)15(25)12-8-5-9-30-12/h3-9,13-14,27H,2H2,1H3,(H,22,26)/t13-,14-,17-/m1/s1
InChIKeyOGZZUZJQCUFIAQ-CKEIUWERSA-N
MW443.40 g/mol
LogP3.49
Rot. Bonds5

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

(4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 6595866) has the molecular formula C18H16F3N3O5S and a molecular weight of 443.40 g/mol. Its IUPAC name is (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID6595866
Molecular FormulaC18H16F3N3O5S
Molecular Weight443.40 g/mol
Exact Mass443.08
IUPAC Name(4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCN1C(=O)N[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C18H16F3N3O5S/c1-2-23-16(26)22-14(10-6-3-4-7-11(10)24(28)29)13(17(23,27)18(19,20)21)15(25)12-8-5-9-30-12/h3-9,13-14,27H,2H2,1H3,(H,22,26)/t13-,14-,17-/m1/s1
InChIKeyOGZZUZJQCUFIAQ-CKEIUWERSA-N
XLogP3.49
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
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)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 6595879
(4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40929738
1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 4249334
(4S,5R,6S)-6-hydroxy-1-methyl-4-(3-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 2055695
(4S,5S,6R)-6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 42427870
(4S,5R,6S)-6-hydroxy-1-methyl-4-pyridin-3-yl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 7111333
(4R,5S,6S)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 93286368
[(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 98422329
(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
(4S,5S,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596339
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 6595866) is (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is CCN1C(=O)N[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F.
What is the InChIKey of (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is OGZZUZJQCUFIAQ-CKEIUWERSA-N. The full InChI is InChI=1S/C18H16F3N3O5S/c1-2-23-16(26)22-14(10-6-3-4-7-11(10)24(28)29)13(17(23,27)18(19,20)21)15(25)12-8-5-9-30-12/h3-9,13-14,27H,2H2,1H3,(H,22,26)/t13-,14-,17-/m1/s1.
What are the key properties of (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 443.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 6595866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).