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

C16H12ClF3N2O3S — CID 6589708

IUPAC(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2cccs2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C16H12ClF3N2O3S/c17-9-5-3-8(4-6-9)13(23)11-12(10-2-1-7-26-10)21-14(24)22-15(11,25)16(18,19)20/h1-7,11-12,25H,(H2,21,22,24)/t11-,12+,15+/m1/s1
InChIKeyFPEQHSJHBCNENB-XUJVJEKNSA-N
MW404.80 g/mol
LogP3.51
Rot. Bonds3

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

(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 6589708) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID6589708
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC Name(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2cccs2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C16H12ClF3N2O3S/c17-9-5-3-8(4-6-9)13(23)11-12(10-2-1-7-26-10)21-14(24)22-15(11,25)16(18,19)20/h1-7,11-12,25H,(H2,21,22,24)/t11-,12+,15+/m1/s1
InChIKeyFPEQHSJHBCNENB-XUJVJEKNSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 660497
(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7125696
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1334296
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2911526
ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7112549
(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447678
(4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 99782535
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98133160
(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 42227893
(4R,5S,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415417

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 6589708) is (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2cccs2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is FPEQHSJHBCNENB-XUJVJEKNSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c17-9-5-3-8(4-6-9)13(23)11-12(10-2-1-7-26-10)21-14(24)22-15(11,25)16(18,19)20/h1-7,11-12,25H,(H2,21,22,24)/t11-,12+,15+/m1/s1.
What are the key properties of (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 404.80 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 6589708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).