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

C25H21F3N2O4 — CID 27000008

IUPAC(4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)[C@@H]2[C@H](c3cccc(Oc4ccccc4)c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O4/c1-15-10-12-16(13-11-15)22(31)20-21(29-23(32)30-24(20,33)25(26,27)28)17-6-5-9-19(14-17)34-18-7-3-2-4-8-18/h2-14,20-21,33H,1H3,(H2,29,30,32)/t20-,21-,24-/m0/s1
InChIKeyBQDRPRMARQFALJ-HFMPRLQTSA-N
MW470.45 g/mol
LogP4.89
Rot. Bonds5

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

(4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 27000008) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID27000008
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name(4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)[C@@H]2[C@H](c3cccc(Oc4ccccc4)c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O4/c1-15-10-12-16(13-11-15)22(31)20-21(29-23(32)30-24(20,33)25(26,27)28)17-6-5-9-19(14-17)34-18-7-3-2-4-8-18/h2-14,20-21,33H,1H3,(H2,29,30,32)/t20-,21-,24-/m0/s1
InChIKeyBQDRPRMARQFALJ-HFMPRLQTSA-N
XLogP4.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 27000008) is (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc(Oc4ccccc4)c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is BQDRPRMARQFALJ-HFMPRLQTSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-15-10-12-16(13-11-15)22(31)20-21(29-23(32)30-24(20,33)25(26,27)28)17-6-5-9-19(14-17)34-18-7-3-2-4-8-18/h2-14,20-21,33H,1H3,(H2,29,30,32)/t20-,21-,24-/m0/s1.
What are the key properties of (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 470.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 27000008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).