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

C22H22F3N3O2 — CID 2430107

IUPAC(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)NC(c2ccc(C(C)C)cc2)[C@@H]1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-12(2)14-8-10-15(11-9-14)19-18(13(3)26-21(30)28-19)20(29)27-17-7-5-4-6-16(17)22(23,24)25/h4-12,18-19H,3H2,1-2H3,(H,27,29)(H2,26,28,30)/t18-,19?/m1/s1
InChIKeyQESHZGJLFPCULA-MRTLOADZSA-N
MW417.43 g/mol
LogP4.95
Rot. Bonds4

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

(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 2430107) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID2430107
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)NC(c2ccc(C(C)C)cc2)[C@@H]1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-12(2)14-8-10-15(11-9-14)19-18(13(3)26-21(30)28-19)20(29)27-17-7-5-4-6-16(17)22(23,24)25/h4-12,18-19H,3H2,1-2H3,(H,27,29)(H2,26,28,30)/t18-,19?/m1/s1
InChIKeyQESHZGJLFPCULA-MRTLOADZSA-N
XLogP4.95
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.95
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
(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2422962
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-N-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2263309
(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138732
(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138719
(4S,5R)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415121
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
(5R,6S)-N-(2-chlorophenyl)-4-methylidene-2-oxo-6-thiophen-3-yl-1,3-diazinane-5-carboxamide
CID 2423003
(4R,5S)-4-[4-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2424674
2-(4-propan-2-ylphenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 53266331
(4R,5S)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138742
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (CID 2430107) is (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is C=C1NC(=O)NC(c2ccc(C(C)C)cc2)[C@@H]1C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is QESHZGJLFPCULA-MRTLOADZSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-12(2)14-8-10-15(11-9-14)19-18(13(3)26-21(30)28-19)20(29)27-17-7-5-4-6-16(17)22(23,24)25/h4-12,18-19H,3H2,1-2H3,(H,27,29)(H2,26,28,30)/t18-,19?/m1/s1.
What are the key properties of (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2430107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).