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

C17H15F3N2O3 — CID 6554368

IUPAC(4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2cccc3ccccc23)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O3/c1-9(23)13-14(21-15(24)22-16(13,25)17(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-14,25H,1H3,(H2,21,22,24)/t13-,14-,16+/m1/s1
InChIKeyFUCQKMKHMKNUAW-FMKPAKJESA-N
MW352.31 g/mol
LogP2.65
Rot. Bonds2

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

(4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 6554368) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID6554368
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name(4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2cccc3ccccc23)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O3/c1-9(23)13-14(21-15(24)22-16(13,25)17(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-14,25H,1H3,(H2,21,22,24)/t13-,14-,16+/m1/s1
InChIKeyFUCQKMKHMKNUAW-FMKPAKJESA-N
XLogP2.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S,6R)-5-acetyl-6-[2-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7080965
(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117113
ethyl (4S,5R,6R)-4-hydroxy-6-naphthalen-1-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1228690
(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7013252
(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596642
(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7125696
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51428276
(4R,5R,6R)-5-benzoyl-4-hydroxy-6-(2-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7160983
4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 6923246
ethyl (4S,5R,6S)-6-(2-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 98734105
(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7221019
5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4048665

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 6554368) is (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)[C@@H]1[C@@H](c2cccc3ccccc23)NC(=O)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is FUCQKMKHMKNUAW-FMKPAKJESA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-9(23)13-14(21-15(24)22-16(13,25)17(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-14,25H,1H3,(H2,21,22,24)/t13-,14-,16+/m1/s1.
What are the key properties of (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 352.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 6554368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).