(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one

C19H17F3N2O3 — CID 40939415

IUPAC(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)N[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@]1(O)C(F)(F)F
InChIInChI=1S/C19H17F3N2O3/c1-24-17(26)23-15(12-8-4-2-5-9-12)14(18(24,27)19(20,21)22)16(25)13-10-6-3-7-11-13/h2-11,14-15,27H,1H3,(H,23,26)/t14-,15+,18-/m0/s1
InChIKeyMXINPHGHHRQDHM-DAYGRLMNSA-N
MW378.35 g/mol
LogP3.13
Rot. Bonds3

About (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 40939415) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID40939415
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)N[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@]1(O)C(F)(F)F
InChIInChI=1S/C19H17F3N2O3/c1-24-17(26)23-15(12-8-4-2-5-9-12)14(18(24,27)19(20,21)22)16(25)13-10-6-3-7-11-13/h2-11,14-15,27H,1H3,(H,23,26)/t14-,15+,18-/m0/s1
InChIKeyMXINPHGHHRQDHM-DAYGRLMNSA-N
XLogP3.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 40939415) is (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one is CN1C(=O)N[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@]1(O)C(F)(F)F.
What is the InChIKey of (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is MXINPHGHHRQDHM-DAYGRLMNSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-24-17(26)23-15(12-8-4-2-5-9-12)14(18(24,27)19(20,21)22)16(25)13-10-6-3-7-11-13/h2-11,14-15,27H,1H3,(H,23,26)/t14-,15+,18-/m0/s1.
What are the key properties of (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 378.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-5-benzoyl-6-hydroxy-1-methyl-4-phenyl-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 40939415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).