(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide

C21H20F3N3O2 — CID 2422962

IUPAC(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2ccc(C)cc2C)[C@H]1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O2/c1-11-8-9-14(12(2)10-11)18-17(13(3)25-20(29)27-18)19(28)26-16-7-5-4-6-15(16)21(22,23)24/h4-10,17-18H,3H2,1-2H3,(H,26,28)(H2,25,27,29)/t17-,18-/m0/s1
InChIKeyVIPCTDZHALXXOH-ROUUACIJSA-N
MW403.40 g/mol
LogP4.44
Rot. Bonds3

About (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide

(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 2422962) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID2422962
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2ccc(C)cc2C)[C@H]1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O2/c1-11-8-9-14(12(2)10-11)18-17(13(3)25-20(29)27-18)19(28)26-16-7-5-4-6-15(16)21(22,23)24/h4-10,17-18H,3H2,1-2H3,(H,26,28)(H2,25,27,29)/t17-,18-/m0/s1
InChIKeyVIPCTDZHALXXOH-ROUUACIJSA-N
XLogP4.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2445241
(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2430107
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2429702
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2430053
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-N-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2263309
(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2294678
(5R,6R)-5-benzoyl-4-methylidene-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2392565
(5S,6R)-N,N-dimethyl-4-methylidene-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2375857
(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2476460
(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2392471
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one
CID 2377246

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (CID 2422962) is (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@@H](c2ccc(C)cc2C)[C@H]1C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is VIPCTDZHALXXOH-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-11-8-9-14(12(2)10-11)18-17(13(3)25-20(29)27-18)19(28)26-16-7-5-4-6-15(16)21(22,23)24/h4-10,17-18H,3H2,1-2H3,(H,26,28)(H2,25,27,29)/t17-,18-/m0/s1.
What are the key properties of (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2422962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).