(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

C20H19ClFN3O2 — CID 2430053

IUPAC(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C20H19ClFN3O2/c1-10-7-8-15(11(2)9-10)24-19(26)16-12(3)23-20(27)25-18(16)17-13(21)5-4-6-14(17)22/h4-9,16,18H,3H2,1-2H3,(H,24,26)(H2,23,25,27)/t16-,18+/m1/s1
InChIKeyYOSSZOGQERFGNV-AEFFLSMTSA-N
MW387.84 g/mol
LogP4.22
Rot. Bonds3

About (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2430053) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2430053
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C20H19ClFN3O2/c1-10-7-8-15(11(2)9-10)24-19(26)16-12(3)23-20(27)25-18(16)17-13(21)5-4-6-14(17)22/h4-9,16,18H,3H2,1-2H3,(H,24,26)(H2,23,25,27)/t16-,18+/m1/s1
InChIKeyYOSSZOGQERFGNV-AEFFLSMTSA-N
XLogP4.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(7R)-7-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842813
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2429702
(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2294678
(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2445241
(4R,5S)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138742
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
(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
(5R,6S)-N-(2-chlorophenyl)-4-methylidene-2-oxo-6-thiophen-3-yl-1,3-diazinane-5-carboxamide
CID 2423003
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (CID 2430053) is (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is YOSSZOGQERFGNV-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-10-7-8-15(11(2)9-10)24-19(26)16-12(3)23-20(27)25-18(16)17-13(21)5-4-6-14(17)22/h4-9,16,18H,3H2,1-2H3,(H,24,26)(H2,23,25,27)/t16-,18+/m1/s1.
What are the key properties of (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 387.84 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2430053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).