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

C17H13F4N3O3 — CID 26857131

IUPAC(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F4N3O3/c18-11-5-3-9(4-6-11)13-12(14(25)10-2-1-7-22-8-10)16(27,17(19,20)21)24-15(26)23-13/h1-8,12-13,27H,(H2,23,24,26)/t12-,13-,16+/m1/s1
InChIKeyGSLOWCIZTMCTPD-IOASZLSFSA-N
MW383.30 g/mol
LogP2.32
Rot. Bonds3

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

(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 26857131) has the molecular formula C17H13F4N3O3 and a molecular weight of 383.30 g/mol. Its IUPAC name is (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID26857131
Molecular FormulaC17H13F4N3O3
Molecular Weight383.30 g/mol
Exact Mass383.09
IUPAC Name(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F4N3O3/c18-11-5-3-9(4-6-11)13-12(14(25)10-2-1-7-22-8-10)16(27,17(19,20)21)24-15(26)23-13/h1-8,12-13,27H,(H2,23,24,26)/t12-,13-,16+/m1/s1
InChIKeyGSLOWCIZTMCTPD-IOASZLSFSA-N
XLogP2.32
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
CID 3570721
(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 42227893
(4R,5S,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415417
(4S,5R,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556818
(4R,5R,6S)-4-hydroxy-6-(4-methoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551883
(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 100806372
(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 40782990
(4S,5R,6R)-4-hydroxy-6-(4-phenylmethoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51443645
(4S,5R,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625773
(4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7690008
(4R,5S,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7690009
(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407618

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 26857131) is (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is GSLOWCIZTMCTPD-IOASZLSFSA-N. The full InChI is InChI=1S/C17H13F4N3O3/c18-11-5-3-9(4-6-11)13-12(14(25)10-2-1-7-22-8-10)16(27,17(19,20)21)24-15(26)23-13/h1-8,12-13,27H,(H2,23,24,26)/t12-,13-,16+/m1/s1.
What are the key properties of (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 383.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 26857131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).