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

C25H30F3N3O3S — CID 139268388

IUPACN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-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)C)N2)cc1
InChIInChI=1S/C25H30F3N3O3S/c1-24(2,3)22(16-7-11-18(12-8-16)35-25(26,27)28)31-23(33)19-14-21(32)30-20(29-19)13-15-5-9-17(34-4)10-6-15/h5-12,19-20,22,29H,13-14H2,1-4H3,(H,30,32)(H,31,33)/t19?,20?,22-/m0/s1
InChIKeyRWLQENHGZFFJOO-AOMIVXANSA-N
MW509.59 g/mol
LogP4.56
Rot. Bonds7

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

N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268388) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268388
Molecular FormulaC25H30F3N3O3S
Molecular Weight509.59 g/mol
Exact Mass509.20
IUPAC NameN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-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)C)N2)cc1
InChIInChI=1S/C25H30F3N3O3S/c1-24(2,3)22(16-7-11-18(12-8-16)35-25(26,27)28)31-23(33)19-14-21(32)30-20(29-19)13-15-5-9-17(34-4)10-6-15/h5-12,19-20,22,29H,13-14H2,1-4H3,(H,30,32)(H,31,33)/t19?,20?,22-/m0/s1
InChIKeyRWLQENHGZFFJOO-AOMIVXANSA-N
XLogP4.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.56
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 466
CID 139268389
US9815796, Example 467
CID 139268390
US9815796, Example 469
CID 139268392
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 N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268388) is N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-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)C)N2)cc1.
What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is RWLQENHGZFFJOO-AOMIVXANSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c1-24(2,3)22(16-7-11-18(12-8-16)35-25(26,27)28)31-23(33)19-14-21(32)30-20(29-19)13-15-5-9-17(34-4)10-6-15/h5-12,19-20,22,29H,13-14H2,1-4H3,(H,30,32)(H,31,33)/t19?,20?,22-/m0/s1.
What are the key properties of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).