(4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

C17H21F3N2O3 — CID 16759637

IUPAC(4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESCOCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C
InChIInChI=1S/C17H21F3N2O3/c1-10-14(11(2)23)15(21-16(24)22(10)7-8-25-3)12-5-4-6-13(9-12)17(18,19)20/h4-6,9-10,14-15H,7-8H2,1-3H3,(H,21,24)/t10-,14+,15?/m1/s1
InChIKeyGIGCYKQVKJSJAN-YEJMLQPLSA-N
MW358.36 g/mol
LogP3.01
Rot. Bonds5

About (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

(4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (PubChem CID 16759637) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
PubChem CID16759637
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name(4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESCOCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C
InChIInChI=1S/C17H21F3N2O3/c1-10-14(11(2)23)15(21-16(24)22(10)7-8-25-3)12-5-4-6-13(9-12)17(18,19)20/h4-6,9-10,14-15H,7-8H2,1-3H3,(H,21,24)/t10-,14+,15?/m1/s1
InChIKeyGIGCYKQVKJSJAN-YEJMLQPLSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-N-methylpiperidine-1-carboxamide
CID 51003053
(4S,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 16745555
ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate
CID 16759623
(6R)-5-acetyl-3-benzyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one
CID 9548418
(6S)-5-acetyl-3-benzyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one
CID 9548421
methyl (4R,5S,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16745553
(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]hexahydropyrimidin-2-one
CID 16745554
(4S,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 16745727
ethyl 2-[(4R,5S,6R)-5-acetyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]acetate
CID 16759614
methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759620
ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate
CID 16759641
methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759644

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (CID 16759637) is (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is COCCN1C(=O)NC(c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C.
What is the InChIKey of (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is GIGCYKQVKJSJAN-YEJMLQPLSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-10-14(11(2)23)15(21-16(24)22(10)7-8-25-3)12-5-4-6-13(9-12)17(18,19)20/h4-6,9-10,14-15H,7-8H2,1-3H3,(H,21,24)/t10-,14+,15?/m1/s1.
What are the key properties of (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
(4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 358.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 16759637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).