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

C18H12Cl2F4N2O3 — CID 99782535

IUPAC(4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H12Cl2F4N2O3/c19-9-3-6-11(12(20)7-9)14-13(15(27)8-1-4-10(21)5-2-8)17(29,18(22,23)24)26-16(28)25-14/h1-7,13-14,29H,(H2,25,26,28)/t13-,14+,17-/m0/s1
InChIKeyAYUJYCYFVGSBEE-VBQJREDUSA-N
MW451.20 g/mol
LogP4.24
Rot. Bonds3

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

(4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 99782535) has the molecular formula C18H12Cl2F4N2O3 and a molecular weight of 451.20 g/mol. Its IUPAC name is (4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID99782535
Molecular FormulaC18H12Cl2F4N2O3
Molecular Weight451.20 g/mol
Exact Mass450.02
IUPAC Name(4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H12Cl2F4N2O3/c19-9-3-6-11(12(20)7-9)14-13(15(27)8-1-4-10(21)5-2-8)17(29,18(22,23)24)26-16(28)25-14/h1-7,13-14,29H,(H2,25,26,28)/t13-,14+,17-/m0/s1
InChIKeyAYUJYCYFVGSBEE-VBQJREDUSA-N
XLogP4.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R,6R)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 99782536
(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447678
(4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870990
(4S,5R,6R)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870991
(4R,5R,6S)-6-[5-(4-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6559884
(4S,5R,6S)-6-[5-(4-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447698
(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407618
(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
(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
(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7221019

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 99782535) is (4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is AYUJYCYFVGSBEE-VBQJREDUSA-N. The full InChI is InChI=1S/C18H12Cl2F4N2O3/c19-9-3-6-11(12(20)7-9)14-13(15(27)8-1-4-10(21)5-2-8)17(29,18(22,23)24)26-16(28)25-14/h1-7,13-14,29H,(H2,25,26,28)/t13-,14+,17-/m0/s1.
What are the key properties of (4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 451.20 g/mol, XLogP of 4.24, 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-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 99782535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).