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

C15H17ClF3N3O2 — CID 139267949

IUPACN-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
SMILESCC1NC(=O)CC(C(=O)NC(C)c2ccc(C(F)(F)F)cc2Cl)N1
InChIInChI=1S/C15H17ClF3N3O2/c1-7(10-4-3-9(5-11(10)16)15(17,18)19)20-14(24)12-6-13(23)22-8(2)21-12/h3-5,7-8,12,21H,6H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyAABJRNMXKFGTNK-UHFFFAOYSA-N
MW363.77 g/mol
LogP2.36
Rot. Bonds3

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

N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139267949) has the molecular formula C15H17ClF3N3O2 and a molecular weight of 363.77 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139267949
Molecular FormulaC15H17ClF3N3O2
Molecular Weight363.77 g/mol
Exact Mass363.10
IUPAC NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
SMILESCC1NC(=O)CC(C(=O)NC(C)c2ccc(C(F)(F)F)cc2Cl)N1
InChIInChI=1S/C15H17ClF3N3O2/c1-7(10-4-3-9(5-11(10)16)15(17,18)19)20-14(24)12-6-13(23)22-8(2)21-12/h3-5,7-8,12,21H,6H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyAABJRNMXKFGTNK-UHFFFAOYSA-N
XLogP2.36
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

US9815796, Example 262
CID 139268193
US9815796, Example 337
CID 139268261
US9815796, Example 643
CID 139268565
US10285989, Example 31
CID 145996112
US10285989, Example 37
CID 145996118
US10285989, Example 43
CID 145996124
US10285989, Example 47
CID 145996128
US10285989, Example 60
CID 145996141
US10285989, Example 61
CID 145996142
US10285989, Example 62
CID 145996143
US10285989, Example 73
CID 145996154
US10285989, Example 75
CID 145996156

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide (CID 139267949) is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide is CC1NC(=O)CC(C(=O)NC(C)c2ccc(C(F)(F)F)cc2Cl)N1.
What is the InChIKey of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is AABJRNMXKFGTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O2/c1-7(10-4-3-9(5-11(10)16)15(17,18)19)20-14(24)12-6-13(23)22-8(2)21-12/h3-5,7-8,12,21H,6H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide?
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 363.77 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139267949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).