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

C18H17F3N2O3S — CID 6595879

IUPAC(4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCN1C(=O)N[C@H](c2ccccc2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C18H17F3N2O3S/c1-2-23-16(25)22-14(11-7-4-3-5-8-11)13(17(23,26)18(19,20)21)15(24)12-9-6-10-27-12/h3-10,13-14,26H,2H2,1H3,(H,22,25)/t13-,14-,17-/m1/s1
InChIKeyKSBQVNFVPBLTFR-CKEIUWERSA-N
MW398.41 g/mol
LogP3.58
Rot. Bonds4

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

(4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 6595879) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is (4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID6595879
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name(4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCN1C(=O)N[C@H](c2ccccc2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F
InChIInChI=1S/C18H17F3N2O3S/c1-2-23-16(25)22-14(11-7-4-3-5-8-11)13(17(23,26)18(19,20)21)15(24)12-9-6-10-27-12/h3-10,13-14,26H,2H2,1H3,(H,22,25)/t13-,14-,17-/m1/s1
InChIKeyKSBQVNFVPBLTFR-CKEIUWERSA-N
XLogP3.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(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

(4S,5S,6R)-1-ethyl-6-hydroxy-4-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 6595866
1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 4249334
(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
(4S,5R,6S)-6-hydroxy-1-methyl-4-(3-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 2055695
(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
(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 40939415
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
(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)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119
[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 51444272

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 6595879) is (4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-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-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is CCN1C(=O)N[C@H](c2ccccc2)[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-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KSBQVNFVPBLTFR-CKEIUWERSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-2-23-16(25)22-14(11-7-4-3-5-8-11)13(17(23,26)18(19,20)21)15(24)12-9-6-10-27-12/h3-10,13-14,26H,2H2,1H3,(H,22,25)/t13-,14-,17-/m1/s1.
What are the key properties of (4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 398.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-1-ethyl-6-hydroxy-4-phenyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 6595879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).