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

C20H18F4N2O5 — CID 124771380

IUPAC(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H18F4N2O5/c1-30-12-7-8-14(31-2)13(9-12)16-15(17(27)10-3-5-11(21)6-4-10)19(29,20(22,23)24)26-18(28)25-16/h3-9,15-16,29H,1-2H3,(H2,25,26,28)/t15-,16+,19-/m1/s1
InChIKeyNLBUSGYDKDNNBP-JTDSTZFVSA-N
MW442.37 g/mol
LogP2.95
Rot. Bonds5

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

(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 124771380) has the molecular formula C20H18F4N2O5 and a molecular weight of 442.37 g/mol. Its IUPAC name is (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID124771380
Molecular FormulaC20H18F4N2O5
Molecular Weight442.37 g/mol
Exact Mass442.12
IUPAC Name(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H18F4N2O5/c1-30-12-7-8-14(31-2)13(9-12)16-15(17(27)10-3-5-11(21)6-4-10)19(29,20(22,23)24)26-18(28)25-16/h3-9,15-16,29H,1-2H3,(H2,25,26,28)/t15-,16+,19-/m1/s1
InChIKeyNLBUSGYDKDNNBP-JTDSTZFVSA-N
XLogP2.95
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51680401
4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918303
(4R,5R,6R)-4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7375774
(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407918
4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 162537975
(4S,5R,6R)-6-(4-tert-butylphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870944
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596642
(4R,5R,6R)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117645
(4R,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117649

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 124771380) is (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(OC)c([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is NLBUSGYDKDNNBP-JTDSTZFVSA-N. The full InChI is InChI=1S/C20H18F4N2O5/c1-30-12-7-8-14(31-2)13(9-12)16-15(17(27)10-3-5-11(21)6-4-10)19(29,20(22,23)24)26-18(28)25-16/h3-9,15-16,29H,1-2H3,(H2,25,26,28)/t15-,16+,19-/m1/s1.
What are the key properties of (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 442.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 124771380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).