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

C18H14F4N2O3 — CID 100843628

IUPAC(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(F)cc2)[C@@H](C(=O)C(F)(F)F)[C@](O)(c2ccccc2)N1
InChIInChI=1S/C18H14F4N2O3/c19-12-8-6-10(7-9-12)14-13(15(25)18(20,21)22)17(27,24-16(26)23-14)11-4-2-1-3-5-11/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1
InChIKeyHCMNJMUBVWHQIV-JJRVBVJISA-N
MW382.31 g/mol
LogP2.77
Rot. Bonds3

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

(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one (PubChem CID 100843628) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
PubChem CID100843628
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Name(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(F)cc2)[C@@H](C(=O)C(F)(F)F)[C@](O)(c2ccccc2)N1
InChIInChI=1S/C18H14F4N2O3/c19-12-8-6-10(7-9-12)14-13(15(25)18(20,21)22)17(27,24-16(26)23-14)11-4-2-1-3-5-11/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1
InChIKeyHCMNJMUBVWHQIV-JJRVBVJISA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R,6R)-6-(2-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 7745838
(4R,5S,6S)-6-(2-chloro-6-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 27708621
6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 45145228
(4R,5R,6S)-6-[5-(2-chlorophenyl)furan-2-yl]-4-(4-fluorophenyl)-4-hydroxy-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 98427507
(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 35138686
(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7067683
(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-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407618
(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117392
(4R,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117649
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one (CID 100843628) is (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(F)cc2)[C@@H](C(=O)C(F)(F)F)[C@](O)(c2ccccc2)N1.
What is the InChIKey of (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The InChIKey is HCMNJMUBVWHQIV-JJRVBVJISA-N. The full InChI is InChI=1S/C18H14F4N2O3/c19-12-8-6-10(7-9-12)14-13(15(25)18(20,21)22)17(27,24-16(26)23-14)11-4-2-1-3-5-11/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1.
What are the key properties of (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one has a molecular weight of 382.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one is sourced from PubChem (CID 100843628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).