2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide

C19H23F4N3O2S — CID 139268175

IUPAC2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC(=O)NC(C2CC2)N1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C19H23F4N3O2S/c1-9(2)16(11-5-6-14(12(20)7-11)29-19(21,22)23)26-18(28)13-8-15(27)25-17(24-13)10-3-4-10/h5-7,9-10,13,16-17,24H,3-4,8H2,1-2H3,(H,25,27)(H,26,28)/t13?,16-,17?/m1/s1
InChIKeyXGJFRZNFTNUOFO-BLDCVEFLSA-N
MW433.47 g/mol
LogP3.47
Rot. Bonds6

About 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide

2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268175) has the molecular formula C19H23F4N3O2S and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268175
Molecular FormulaC19H23F4N3O2S
Molecular Weight433.47 g/mol
Exact Mass433.14
IUPAC Name2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC(=O)NC(C2CC2)N1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C19H23F4N3O2S/c1-9(2)16(11-5-6-14(12(20)7-11)29-19(21,22)23)26-18(28)13-8-15(27)25-17(24-13)10-3-4-10/h5-7,9-10,13,16-17,24H,3-4,8H2,1-2H3,(H,25,27)(H,26,28)/t13?,16-,17?/m1/s1
InChIKeyXGJFRZNFTNUOFO-BLDCVEFLSA-N
XLogP3.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide with MolForge

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Related Compounds

US9815796, Example 262
CID 139268193
US9815796, Example 439
CID 139268362
US10285989, Example 3
CID 145996095
US10285989, Example 5
CID 145996097
US10285989, Example 27
CID 145996109
US10285989, Example 29
CID 145996111
US10285989, Example 38
CID 145996119
US10285989, Example 40
CID 145996121
US10285989, Example 41
CID 145996122
US10285989, Example 42
CID 145996123
US10285989, Example 47
CID 145996128
US10285989, Example 57
CID 145996138

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268175) is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide is CC(C)[C@@H](NC(=O)C1CC(=O)NC(C2CC2)N1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is XGJFRZNFTNUOFO-BLDCVEFLSA-N. The full InChI is InChI=1S/C19H23F4N3O2S/c1-9(2)16(11-5-6-14(12(20)7-11)29-19(21,22)23)26-18(28)13-8-15(27)25-17(24-13)10-3-4-10/h5-7,9-10,13,16-17,24H,3-4,8H2,1-2H3,(H,25,27)(H,26,28)/t13?,16-,17?/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide?
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).