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

C16H12BrF3N2O3S — CID 51451119

IUPAC(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C16H12BrF3N2O3S/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(25,16(18,19)20)22-14(24)21-12/h1-7,11-12,25H,(H2,21,22,24)/t11-,12-,15+/m0/s1
InChIKeyCELBTHLFXVNITK-SLEUVZQESA-N
MW449.25 g/mol
LogP3.61
Rot. Bonds3

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

(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51451119) has the molecular formula C16H12BrF3N2O3S and a molecular weight of 449.25 g/mol. Its IUPAC name is (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51451119
Molecular FormulaC16H12BrF3N2O3S
Molecular Weight449.25 g/mol
Exact Mass447.97
IUPAC Name(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C16H12BrF3N2O3S/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(25,16(18,19)20)22-14(24)21-12/h1-7,11-12,25H,(H2,21,22,24)/t11-,12-,15+/m0/s1
InChIKeyCELBTHLFXVNITK-SLEUVZQESA-N
XLogP3.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(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
(4S,5R,6S)-6-(3,4-dihydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92521114
4-hydroxy-5-(thiophene-2-carbonyl)-6-thiophen-3-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 5311519
(4S,5S,6S)-4-hydroxy-6-pyridin-3-yl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7214695
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709193
(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117392
(4R,5R,6S)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 1415411
(4R,5R,6R)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35340616
(4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51679640
6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45148682

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51451119) is (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is CELBTHLFXVNITK-SLEUVZQESA-N. The full InChI is InChI=1S/C16H12BrF3N2O3S/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(25,16(18,19)20)22-14(24)21-12/h1-7,11-12,25H,(H2,21,22,24)/t11-,12-,15+/m0/s1.
What are the key properties of (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 449.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51451119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).