N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide

C19H16Cl2F3N3O2 — CID 139268087

IUPACN-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)NCc2c(Cl)cc(C(F)(F)F)cc2Cl)NC(c2ccccc2)N1
InChIInChI=1S/C19H16Cl2F3N3O2/c20-13-6-11(19(22,23)24)7-14(21)12(13)9-25-18(29)15-8-16(28)27-17(26-15)10-4-2-1-3-5-10/h1-7,15,17,26H,8-9H2,(H,25,29)(H,27,28)
InChIKeyACRQMIVWEXMYJH-UHFFFAOYSA-N
MW446.26 g/mol
LogP3.81
Rot. Bonds4

About N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide

N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (PubChem CID 139268087) has the molecular formula C19H16Cl2F3N3O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
PubChem CID139268087
Molecular FormulaC19H16Cl2F3N3O2
Molecular Weight446.26 g/mol
Exact Mass445.06
IUPAC NameN-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)NCc2c(Cl)cc(C(F)(F)F)cc2Cl)NC(c2ccccc2)N1
InChIInChI=1S/C19H16Cl2F3N3O2/c20-13-6-11(19(22,23)24)7-14(21)12(13)9-25-18(29)15-8-16(28)27-17(26-15)10-4-2-1-3-5-10/h1-7,15,17,26H,8-9H2,(H,25,29)(H,27,28)
InChIKeyACRQMIVWEXMYJH-UHFFFAOYSA-N
XLogP3.81
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide with MolForge

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Related Compounds

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CID 139268565
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2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide
CID 16191887
3-Amino-N-[(R)-1-(2,4-dichloro-benzyl)-2-oxo-2-(4-{1-[(4-trifluoromethyl-benzylamino)-methyl]-cyclohexyl}-piperazin-1-yl)-ethyl]-propionamide
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(E)-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 127054367
US9815796, Example 18
CID 139267949
US9815796, Example 47
CID 139267978
US9815796, Example 133
CID 139268064
US9815796, Example 147
CID 139268078
US9815796, Example 167
CID 139268098
US9815796, Example 181
CID 139268112
US9815796, Example 183
CID 139268114

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (CID 139268087) is N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is O=C1CC(C(=O)NCc2c(Cl)cc(C(F)(F)F)cc2Cl)NC(c2ccccc2)N1.
What is the InChIKey of N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The InChIKey is ACRQMIVWEXMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O2/c20-13-6-11(19(22,23)24)7-14(21)12(13)9-25-18(29)15-8-16(28)27-17(26-15)10-4-2-1-3-5-10/h1-7,15,17,26H,8-9H2,(H,25,29)(H,27,28).
What are the key properties of N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide has a molecular weight of 446.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).