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

C17H13ClF3N3O3 — CID 42227893

IUPAC(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H13ClF3N3O3/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
InChIKeyBPVKQRQJQSDSDR-WWGRRREGSA-N
MW399.76 g/mol
LogP2.84
Rot. Bonds3

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

(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 42227893) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID42227893
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Name(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H13ClF3N3O3/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
InChIKeyBPVKQRQJQSDSDR-WWGRRREGSA-N
XLogP2.84
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 26857131
4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
CID 3570721
(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
(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447678
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1334296
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2911526
(4S,5R,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625773

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 42227893) is (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is BPVKQRQJQSDSDR-WWGRRREGSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3/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,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 399.76 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 42227893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).