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

C22H24F3N3O3 — CID 139268067

IUPAC2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@H](C)c3ccc(C(F)(F)F)cc3)N2)cc1
InChIInChI=1S/C22H24F3N3O3/c1-13(15-5-7-16(8-6-15)22(23,24)25)26-21(30)18-12-20(29)28-19(27-18)11-14-3-9-17(31-2)10-4-14/h3-10,13,18-19,27H,11-12H2,1-2H3,(H,26,30)(H,28,29)/t13-,18?,19?/m1/s1
InChIKeyJIBKAKBNDFLUPU-XYJCDUHRSA-N
MW435.45 g/mol
LogP2.94
Rot. Bonds6

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

2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268067) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268067
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@H](C)c3ccc(C(F)(F)F)cc3)N2)cc1
InChIInChI=1S/C22H24F3N3O3/c1-13(15-5-7-16(8-6-15)22(23,24)25)26-21(30)18-12-20(29)28-19(27-18)11-14-3-9-17(31-2)10-4-14/h3-10,13,18-19,27H,11-12H2,1-2H3,(H,26,30)(H,28,29)/t13-,18?,19?/m1/s1
InChIKeyJIBKAKBNDFLUPU-XYJCDUHRSA-N
XLogP2.94
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268067) is 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is COc1ccc(CC2NC(=O)CC(C(=O)N[C@H](C)c3ccc(C(F)(F)F)cc3)N2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is JIBKAKBNDFLUPU-XYJCDUHRSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-13(15-5-7-16(8-6-15)22(23,24)25)26-21(30)18-12-20(29)28-19(27-18)11-14-3-9-17(31-2)10-4-14/h3-10,13,18-19,27H,11-12H2,1-2H3,(H,26,30)(H,28,29)/t13-,18?,19?/m1/s1.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).