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

C19H14F5N3O2 — CID 2107737

IUPAC(4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccc(F)cc2F)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F5N3O2/c1-9-15(17(28)26-12-4-2-3-10(7-12)19(22,23)24)16(27-18(29)25-9)13-6-5-11(20)8-14(13)21/h2-8,15-16H,1H2,(H,26,28)(H2,25,27,29)/t15-,16-/m1/s1
InChIKeyCGUYIJRYNWGVPY-HZPDHXFCSA-N
MW411.33 g/mol
LogP4.11
Rot. Bonds3

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

(4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 2107737) has the molecular formula C19H14F5N3O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID2107737
Molecular FormulaC19H14F5N3O2
Molecular Weight411.33 g/mol
Exact Mass411.10
IUPAC Name(4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccc(F)cc2F)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F5N3O2/c1-9-15(17(28)26-12-4-2-3-10(7-12)19(22,23)24)16(27-18(29)25-9)13-6-5-11(20)8-14(13)21/h2-8,15-16H,1H2,(H,26,28)(H2,25,27,29)/t15-,16-/m1/s1
InChIKeyCGUYIJRYNWGVPY-HZPDHXFCSA-N
XLogP4.11
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2389742
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
(4R,5S)-4-(2,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2372008
(4S)-4-(3-fluorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7860298
2,3,4,5-tetrafluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4542565
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
CID 11587867
(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2445241
1-N-(4-fluorophenyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982389
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
1-(4-fluorophenyl)-2,6-dioxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 78444206
2,4-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264509

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide (CID 2107737) is (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2ccc(F)cc2F)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is CGUYIJRYNWGVPY-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H14F5N3O2/c1-9-15(17(28)26-12-4-2-3-10(7-12)19(22,23)24)16(27-18(29)25-9)13-6-5-11(20)8-14(13)21/h2-8,15-16H,1H2,(H,26,28)(H2,25,27,29)/t15-,16-/m1/s1.
What are the key properties of (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide?
(4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 411.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2107737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).