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

C20H15F6N3O2 — CID 2389742

IUPAC(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)NC(c2cccc(C(F)(F)F)c2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6N3O2/c1-10-15(17(30)28-14-7-3-6-13(9-14)20(24,25)26)16(29-18(31)27-10)11-4-2-5-12(8-11)19(21,22)23/h2-9,15-16H,1H2,(H,28,30)(H2,27,29,31)/t15-,16?/m1/s1
InChIKeyWADPJTWCNONNAA-AAFJCEBUSA-N
MW443.35 g/mol
LogP4.85
Rot. Bonds3

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

(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 2389742) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID2389742
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)NC(c2cccc(C(F)(F)F)c2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F6N3O2/c1-10-15(17(30)28-14-7-3-6-13(9-14)20(24,25)26)16(29-18(31)27-10)11-4-2-5-12(8-11)19(21,22)23/h2-9,15-16H,1H2,(H,28,30)(H2,27,29,31)/t15-,16?/m1/s1
InChIKeyWADPJTWCNONNAA-AAFJCEBUSA-N
XLogP4.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2107737
(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2379759
(5S,6R)-N-(3-chlorophenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2391798
(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2382008
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
CID 11587867
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
(4S)-4-(3-fluorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7860298
(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558
6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3956275
2,3,4,5-tetrafluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4542565

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (CID 2389742) is (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is C=C1NC(=O)NC(c2cccc(C(F)(F)F)c2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is WADPJTWCNONNAA-AAFJCEBUSA-N. The full InChI is InChI=1S/C20H15F6N3O2/c1-10-15(17(30)28-14-7-3-6-13(9-14)20(24,25)26)16(29-18(31)27-10)11-4-2-5-12(8-11)19(21,22)23/h2-9,15-16H,1H2,(H,28,30)(H2,27,29,31)/t15-,16?/m1/s1.
What are the key properties of (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 443.35 g/mol, XLogP of 4.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2389742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).