(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C22H22ClF3N2O3 — CID 51400258

IUPAC(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(C)(C)c1ccc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClF3N2O3/c1-20(2,3)14-8-4-12(5-9-14)17-16(18(29)13-6-10-15(23)11-7-13)21(31,22(24,25)26)28-19(30)27-17/h4-11,16-17,31H,1-3H3,(H2,27,28,30)/t16-,17?,21+/m1/s1
InChIKeyRCVLCXATELFIOA-PQLKOCLTSA-N
MW454.88 g/mol
LogP4.74
Rot. Bonds3

About (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51400258) has the molecular formula C22H22ClF3N2O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51400258
Molecular FormulaC22H22ClF3N2O3
Molecular Weight454.88 g/mol
Exact Mass454.13
IUPAC Name(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(C)(C)c1ccc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClF3N2O3/c1-20(2,3)14-8-4-12(5-9-14)17-16(18(29)13-6-10-15(23)11-7-13)21(31,22(24,25)26)28-19(30)27-17/h4-11,16-17,31H,1-3H3,(H2,27,28,30)/t16-,17?,21+/m1/s1
InChIKeyRCVLCXATELFIOA-PQLKOCLTSA-N
XLogP4.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51400258) is (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(C)(C)c1ccc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is RCVLCXATELFIOA-PQLKOCLTSA-N. The full InChI is InChI=1S/C22H22ClF3N2O3/c1-20(2,3)14-8-4-12(5-9-14)17-16(18(29)13-6-10-15(23)11-7-13)21(31,22(24,25)26)28-19(30)27-17/h4-11,16-17,31H,1-3H3,(H2,27,28,30)/t16-,17?,21+/m1/s1.
What are the key properties of (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 454.88 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51400258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).