2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one

C30H32F6N2O5S — CID 46103505

IUPAC2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
SMILESCC(C)(C)c1ccc(COc2coc(CN3CCCN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc2=O)cc1
InChIInChI=1S/C30H32F6N2O5S/c1-28(2,3)21-7-5-20(6-8-21)18-43-27-19-42-24(16-26(27)39)17-37-9-4-10-38(12-11-37)44(40,41)25-14-22(29(31,32)33)13-23(15-25)30(34,35)36/h5-8,13-16,19H,4,9-12,17-18H2,1-3H3
InChIKeyUZDCECMEIHTSIY-UHFFFAOYSA-N
MW646.65 g/mol
LogP6.45
Rot. Bonds7

About 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one

2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one (PubChem CID 46103505) has the molecular formula C30H32F6N2O5S and a molecular weight of 646.65 g/mol. Its IUPAC name is 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
PubChem CID46103505
Molecular FormulaC30H32F6N2O5S
Molecular Weight646.65 g/mol
Exact Mass646.19
IUPAC Name2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
SMILESCC(C)(C)c1ccc(COc2coc(CN3CCCN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc2=O)cc1
InChIInChI=1S/C30H32F6N2O5S/c1-28(2,3)21-7-5-20(6-8-21)18-43-27-19-42-24(16-26(27)39)17-37-9-4-10-38(12-11-37)44(40,41)25-14-22(29(31,32)33)13-23(15-25)30(34,35)36/h5-8,13-16,19H,4,9-12,17-18H2,1-3H3
InChIKeyUZDCECMEIHTSIY-UHFFFAOYSA-N
XLogP6.45
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103504
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
CID 46103432
2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103480
2-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084149
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103515
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103588
2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103589
methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
CID 42691727
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 46103527
2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 7541840

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one (CID 46103505) is 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one is CC(C)(C)c1ccc(COc2coc(CN3CCCN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc2=O)cc1.
What is the InChIKey of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one?
The InChIKey is UZDCECMEIHTSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N2O5S/c1-28(2,3)21-7-5-20(6-8-21)18-43-27-19-42-24(16-26(27)39)17-37-9-4-10-38(12-11-37)44(40,41)25-14-22(29(31,32)33)13-23(15-25)30(34,35)36/h5-8,13-16,19H,4,9-12,17-18H2,1-3H3.
What are the key properties of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one?
2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one has a molecular weight of 646.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46103505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).