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

C18H14F4N2O3 — CID 7221019

IUPAC(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccccc2F)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F4N2O3/c19-12-9-5-4-8-11(12)14-13(15(25)10-6-2-1-3-7-10)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1
InChIKeyJKHHWXQVBXGWHG-JJRVBVJISA-N
MW382.31 g/mol
LogP2.93
Rot. Bonds3

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

(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7221019) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7221019
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Name(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccccc2F)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F4N2O3/c19-12-9-5-4-8-11(12)14-13(15(25)10-6-2-1-3-7-10)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1
InChIKeyJKHHWXQVBXGWHG-JJRVBVJISA-N
XLogP2.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R,6R)-5-benzoyl-4-hydroxy-6-(2-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7160983
5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45124198
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1042493
(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596642
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117392
(4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7689635
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4R,5R,6S)-5-benzoyl-6-(2,5-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551449
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51428276
(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 41179988

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7221019) is (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccccc2F)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is JKHHWXQVBXGWHG-JJRVBVJISA-N. The full InChI is InChI=1S/C18H14F4N2O3/c19-12-9-5-4-8-11(12)14-13(15(25)10-6-2-1-3-7-10)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1.
What are the key properties of (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 382.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7221019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).