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

C23H26F3N3O4 — CID 139267935

IUPAC2-[(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C23H26F3N3O4/c1-13(15-5-7-16(8-6-15)23(24,25)26)27-22(31)17-12-21(30)29-20(28-17)11-14-4-9-18(32-2)19(10-14)33-3/h4-10,13,17,20,28H,11-12H2,1-3H3,(H,27,31)(H,29,30)/t13-,17?,20?/m1/s1
InChIKeyJNWMVTHFHSCZCZ-HVSQPAOISA-N
MW465.47 g/mol
LogP2.95
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139267935) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139267935
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name2-[(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C23H26F3N3O4/c1-13(15-5-7-16(8-6-15)23(24,25)26)27-22(31)17-12-21(30)29-20(28-17)11-14-4-9-18(32-2)19(10-14)33-3/h4-10,13,17,20,28H,11-12H2,1-3H3,(H,27,31)(H,29,30)/t13-,17?,20?/m1/s1
InChIKeyJNWMVTHFHSCZCZ-HVSQPAOISA-N
XLogP2.95
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-Amino-1-benzyl-5-[2-(3,4-dimethoxy-phenyl)-ethylamino]-1H-pyrimidine-2,4-dione
CID 2388927
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2088214
N-benzyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]ethanediamide
CID 3102469
1-Methylcyclopropanamine Oxalate
CID 139267934
US9815796, Example 455
CID 139268378
US9815796, Example 457
CID 139268380
US9815796, Example 463
CID 139268386
US9815796, Example 464
CID 139268387
US9815796, Example 466
CID 139268389
US9815796, Example 467
CID 139268390
US9815796, Example 473
CID 139268396
US9815796, Example 506
CID 139268429

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139267935) is 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)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)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is JNWMVTHFHSCZCZ-HVSQPAOISA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-13(15-5-7-16(8-6-15)23(24,25)26)27-22(31)17-12-21(30)29-20(28-17)11-14-4-9-18(32-2)19(10-14)33-3/h4-10,13,17,20,28H,11-12H2,1-3H3,(H,27,31)(H,29,30)/t13-,17?,20?/m1/s1.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139267935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).