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

C17H13F3N4O5 — CID 100806372

IUPAC(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F3N4O5/c18-17(19,20)16(27)12(14(25)10-2-1-7-21-8-10)13(22-15(26)23-16)9-3-5-11(6-4-9)24(28)29/h1-8,12-13,27H,(H2,22,23,26)/t12-,13?,16-/m0/s1
InChIKeyJVUOXXNQZWNLDX-BSBHGOPBSA-N
MW410.31 g/mol
LogP2.09
Rot. Bonds4

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

(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 100806372) has the molecular formula C17H13F3N4O5 and a molecular weight of 410.31 g/mol. Its IUPAC name is (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID100806372
Molecular FormulaC17H13F3N4O5
Molecular Weight410.31 g/mol
Exact Mass410.08
IUPAC Name(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F3N4O5/c18-17(19,20)16(27)12(14(25)10-2-1-7-21-8-10)13(22-15(26)23-16)9-3-5-11(6-4-9)24(28)29/h1-8,12-13,27H,(H2,22,23,26)/t12-,13?,16-/m0/s1
InChIKeyJVUOXXNQZWNLDX-BSBHGOPBSA-N
XLogP2.09
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
(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,5S,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415417
(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 42227893
(4S,5R,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556818
(4R,5S,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7690009
(4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7690008
(4S,5S,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596339
(4R,5R,6S)-4-hydroxy-6-(4-methoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551883
(4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7722073
4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4582541

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 100806372) is (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is JVUOXXNQZWNLDX-BSBHGOPBSA-N. The full InChI is InChI=1S/C17H13F3N4O5/c18-17(19,20)16(27)12(14(25)10-2-1-7-21-8-10)13(22-15(26)23-16)9-3-5-11(6-4-9)24(28)29/h1-8,12-13,27H,(H2,22,23,26)/t12-,13?,16-/m0/s1.
What are the key properties of (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 410.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 100806372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).