(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide

C19H17F2N3O2 — CID 2294678

IUPAC(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccccc2C)[C@@H]1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O2/c1-10-5-3-4-6-13(10)17-16(11(2)22-19(26)24-17)18(25)23-12-7-8-14(20)15(21)9-12/h3-9,16-17H,2H2,1H3,(H,23,25)(H2,22,24,26)/t16-,17-/m1/s1
InChIKeyXLKSPWDHDCQGKC-IAGOWNOFSA-N
MW357.36 g/mol
LogP3.40
Rot. Bonds3

About (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide

(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2294678) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2294678
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccccc2C)[C@@H]1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O2/c1-10-5-3-4-6-13(10)17-16(11(2)22-19(26)24-17)18(25)23-12-7-8-14(20)15(21)9-12/h3-9,16-17H,2H2,1H3,(H,23,25)(H2,22,24,26)/t16-,17-/m1/s1
InChIKeyXLKSPWDHDCQGKC-IAGOWNOFSA-N
XLogP3.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2476460
(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2422962
(4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2107737
(4R,5S)-4-(2,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2372008
(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2430053
(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2389742
4-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 3567102
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2471978
(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2445241
(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2295183
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide (CID 2294678) is (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2ccccc2C)[C@@H]1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is XLKSPWDHDCQGKC-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-10-5-3-4-6-13(10)17-16(11(2)22-19(26)24-17)18(25)23-12-7-8-14(20)15(21)9-12/h3-9,16-17H,2H2,1H3,(H,23,25)(H2,22,24,26)/t16-,17-/m1/s1.
What are the key properties of (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide?
(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 357.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2294678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).