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

C24H28F3N3O3S — CID 139268392

IUPAC2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(SC(F)(F)F)cc3)C(C)C)N2)cc1
InChIInChI=1S/C24H28F3N3O3S/c1-14(2)22(16-6-10-18(11-7-16)34-24(25,26)27)30-23(32)19-13-21(31)29-20(28-19)12-15-4-8-17(33-3)9-5-15/h4-11,14,19-20,22,28H,12-13H2,1-3H3,(H,29,31)(H,30,32)/t19?,20?,22-/m1/s1
InChIKeyNCCGNPIMPJBJPY-QETWGEEDSA-N
MW495.57 g/mol
LogP4.17
Rot. Bonds8

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

2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268392) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268392
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(SC(F)(F)F)cc3)C(C)C)N2)cc1
InChIInChI=1S/C24H28F3N3O3S/c1-14(2)22(16-6-10-18(11-7-16)34-24(25,26)27)30-23(32)19-13-21(31)29-20(28-19)12-15-4-8-17(33-3)9-5-15/h4-11,14,19-20,22,28H,12-13H2,1-3H3,(H,29,31)(H,30,32)/t19?,20?,22-/m1/s1
InChIKeyNCCGNPIMPJBJPY-QETWGEEDSA-N
XLogP4.17
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

US9815796, Example 455
CID 139268378
US9815796, Example 457
CID 139268380
US9815796, Example 463
CID 139268386
US9815796, Example 464
CID 139268387
US9815796, Example 465
CID 139268388
US9815796, Example 466
CID 139268389
US9815796, Example 467
CID 139268390
US9815796, Example 473
CID 139268396
US9815796, Example 506
CID 139268429
US9815796, Example 507
CID 139268430
US9815796, Example 508
CID 139268431
US9815796, Example 509
CID 139268432

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268392) is 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide is COc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(SC(F)(F)F)cc3)C(C)C)N2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is NCCGNPIMPJBJPY-QETWGEEDSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-14(2)22(16-6-10-18(11-7-16)34-24(25,26)27)30-23(32)19-13-21(31)29-20(28-19)12-15-4-8-17(33-3)9-5-15/h4-11,14,19-20,22,28H,12-13H2,1-3H3,(H,29,31)(H,30,32)/t19?,20?,22-/m1/s1.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).