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

C19H14F4N2O5 — CID 35043796

IUPAC(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C19H14F4N2O5/c20-11-4-1-9(2-5-11)16(26)14-15(10-3-6-12-13(7-10)30-8-29-12)24-17(27)25-18(14,28)19(21,22)23/h1-7,14-15,28H,8H2,(H2,24,25,27)/t14-,15-,18+/m1/s1
InChIKeyDDDPLLOHRYKKSO-RKVPGOIHSA-N
MW426.32 g/mol
LogP2.66
Rot. Bonds3

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

(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 35043796) has the molecular formula C19H14F4N2O5 and a molecular weight of 426.32 g/mol. Its IUPAC name is (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID35043796
Molecular FormulaC19H14F4N2O5
Molecular Weight426.32 g/mol
Exact Mass426.08
IUPAC Name(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C19H14F4N2O5/c20-11-4-1-9(2-5-11)16(26)14-15(10-3-6-12-13(7-10)30-8-29-12)24-17(27)25-18(14,28)19(21,22)23/h1-7,14-15,28H,8H2,(H2,24,25,27)/t14-,15-,18+/m1/s1
InChIKeyDDDPLLOHRYKKSO-RKVPGOIHSA-N
XLogP2.66
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51680473
(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6548643
(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709189
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709193
(4R,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117649
(4R,5R,6R)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117645
ethyl (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123477
ethyl (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1042467
(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-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043782
(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7067683

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 35043796) is (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is DDDPLLOHRYKKSO-RKVPGOIHSA-N. The full InChI is InChI=1S/C19H14F4N2O5/c20-11-4-1-9(2-5-11)16(26)14-15(10-3-6-12-13(7-10)30-8-29-12)24-17(27)25-18(14,28)19(21,22)23/h1-7,14-15,28H,8H2,(H2,24,25,27)/t14-,15-,18+/m1/s1.
What are the key properties of (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 426.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 35043796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).