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

C24H27F4N3O3S — CID 139268434

IUPAC2-[(3-fluoro-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)cc1F
InChIInChI=1S/C24H27F4N3O3S/c1-13(2)22(15-5-7-16(8-6-15)35-24(26,27)28)31-23(33)18-12-21(32)30-20(29-18)11-14-4-9-19(34-3)17(25)10-14/h4-10,13,18,20,22,29H,11-12H2,1-3H3,(H,30,32)(H,31,33)/t18?,20?,22-/m1/s1
InChIKeyUUVXLGOIEKEIKU-ZOGYUUGASA-N
MW513.56 g/mol
LogP4.31
Rot. Bonds8

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

2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268434) has the molecular formula C24H27F4N3O3S and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268434
Molecular FormulaC24H27F4N3O3S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Name2-[(3-fluoro-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)cc1F
InChIInChI=1S/C24H27F4N3O3S/c1-13(2)22(15-5-7-16(8-6-15)35-24(26,27)28)31-23(33)18-12-21(32)30-20(29-18)11-14-4-9-19(34-3)17(25)10-14/h4-10,13,18,20,22,29H,11-12H2,1-3H3,(H,30,32)(H,31,33)/t18?,20?,22-/m1/s1
InChIKeyUUVXLGOIEKEIKU-ZOGYUUGASA-N
XLogP4.31
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1,3-diazinane-4-carboxamide
CID 139268449
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
CID 139268389
N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
CID 139268005
2-(methoxymethyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268044
2-cyclopropyl-N-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3-diazinane-4-carboxamide
CID 139268150
(2R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794212
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 43709599
2-(3-fluoro-4-methoxyphenyl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 46599158
(2S)-N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 95612225
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 56781412
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 30302598
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 30302600

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268434) is 2-[(3-fluoro-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-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-[(3-fluoro-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)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is UUVXLGOIEKEIKU-ZOGYUUGASA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-13(2)22(15-5-7-16(8-6-15)35-24(26,27)28)31-23(33)18-12-21(32)30-20(29-18)11-14-4-9-19(34-3)17(25)10-14/h4-10,13,18,20,22,29H,11-12H2,1-3H3,(H,30,32)(H,31,33)/t18?,20?,22-/m1/s1.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide?
2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).