N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide

C23H25F4N3O3 — CID 139268406

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCC[C@@H](NC(=O)C1CC(=O)NC(Cc2ccc(OC)cc2)N1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H25F4N3O3/c1-3-18(14-6-9-16(17(24)11-14)23(25,26)27)29-22(32)19-12-21(31)30-20(28-19)10-13-4-7-15(33-2)8-5-13/h4-9,11,18-20,28H,3,10,12H2,1-2H3,(H,29,32)(H,30,31)/t18-,19?,20?/m1/s1
InChIKeySXYURYYFVJJPFG-XEVCZEQESA-N
MW467.46 g/mol
LogP3.47
Rot. Bonds7

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268406) has the molecular formula C23H25F4N3O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268406
Molecular FormulaC23H25F4N3O3
Molecular Weight467.46 g/mol
Exact Mass467.18
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCC[C@@H](NC(=O)C1CC(=O)NC(Cc2ccc(OC)cc2)N1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H25F4N3O3/c1-3-18(14-6-9-16(17(24)11-14)23(25,26)27)29-22(32)19-12-21(31)30-20(28-19)10-13-4-7-15(33-2)8-5-13/h4-9,11,18-20,28H,3,10,12H2,1-2H3,(H,29,32)(H,30,31)/t18-,19?,20?/m1/s1
InChIKeySXYURYYFVJJPFG-XEVCZEQESA-N
XLogP3.47
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268406) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide is CC[C@@H](NC(=O)C1CC(=O)NC(Cc2ccc(OC)cc2)N1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is SXYURYYFVJJPFG-XEVCZEQESA-N. The full InChI is InChI=1S/C23H25F4N3O3/c1-3-18(14-6-9-16(17(24)11-14)23(25,26)27)29-22(32)19-12-21(31)30-20(28-19)10-13-4-7-15(33-2)8-5-13/h4-9,11,18-20,28H,3,10,12H2,1-2H3,(H,29,32)(H,30,31)/t18-,19?,20?/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 467.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).