1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one

C111H116F10N15O7S+ — CID 160872926

IUPAC1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one
SMILESCCCCc1cn(-c2ccc(CC(=O)Cc3cc(CCC(C)=O)ccc3C)cc2)nn1.CCCCc1cn(-c2ccc(CC(=O)Cc3cncc(F)c3)cc2)nn1.CCCCc1n[nH][n+](-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)n1.CCCCc1nnc(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)o1.CCCCc1nnc(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)s1
InChIInChI=1S/C26H31N3O2.C22H21F3N2O2.C22H21F3N2OS.C21H21F3N4O.C20H21FN4O/c1-4-5-6-24-18-29(28-27-24)25-13-11-22(12-14-25)16-26(31)17-23-15-21(9-7-19(23)2)10-8-20(3)30;2*1-2-3-8-20-26-27-21(29-20)16-11-9-15(10-12-16)13-18(28)14-17-6-4-5-7-19(17)22(23,24)25;1-2-3-8-20-25-27-28(26-20)17-11-9-15(10-12-17)13-18(29)14-16-6-4-5-7-19(16)21(22,23)24;1-2-3-4-18-14-25(24-23-18)19-7-5-15(6-8-19)10-20(26)11-16-9-17(21)13-22-12-16/h7,9,11-15,18H,4-6,8,10,16-17H2,1-3H3;3*4-7,9-12H,2-3,8,13-14H2,1H3;5-9,12-14H,2-4,10-11H2,1H3/p+1
InChIKeyWDKRHROEKSPUHK-UHFFFAOYSA-O
MW1994.29 g/mol
LogP23.46
Rot. Bonds43

About 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one

1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one (PubChem CID 160872926) has the molecular formula C111H116F10N15O7S+ and a molecular weight of 1994.29 g/mol. Its IUPAC name is 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one.

Molecular Properties

Compound Name1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one
PubChem CID160872926
Molecular FormulaC111H116F10N15O7S+
Molecular Weight1994.29 g/mol
Exact Mass1992.87
IUPAC Name1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one
SMILESCCCCc1cn(-c2ccc(CC(=O)Cc3cc(CCC(C)=O)ccc3C)cc2)nn1.CCCCc1cn(-c2ccc(CC(=O)Cc3cncc(F)c3)cc2)nn1.CCCCc1n[nH][n+](-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)n1.CCCCc1nnc(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)o1.CCCCc1nnc(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)s1
InChIInChI=1S/C26H31N3O2.C22H21F3N2O2.C22H21F3N2OS.C21H21F3N4O.C20H21FN4O/c1-4-5-6-24-18-29(28-27-24)25-13-11-22(12-14-25)16-26(31)17-23-15-21(9-7-19(23)2)10-8-20(3)30;2*1-2-3-8-20-26-27-21(29-20)16-11-9-15(10-12-16)13-18(28)14-17-6-4-5-7-19(17)22(23,24)25;1-2-3-8-20-25-27-28(26-20)17-11-9-15(10-12-17)13-18(29)14-16-6-4-5-7-19(16)21(22,23)24;1-2-3-4-18-14-25(24-23-18)19-7-5-15(6-8-19)10-20(26)11-16-9-17(21)13-22-12-16/h7,9,11-15,18H,4-6,8,10,16-17H2,1-3H3;3*4-7,9-12H,2-3,8,13-14H2,1H3;5-9,12-14H,2-4,10-11H2,1H3/p+1
InChIKeyWDKRHROEKSPUHK-UHFFFAOYSA-O
XLogP23.46
TPSA286.88 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds43
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.29
LogP ≤ 523.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one with MolForge

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Related Compounds

1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one;1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
CID 160698376
1-[4-(5-Butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one;1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
CID 161138853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one?
The IUPAC name of 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one (CID 160872926) is 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one.
What is the SMILES notation for 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one?
The canonical SMILES for 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one is CCCCc1cn(-c2ccc(CC(=O)Cc3cc(CCC(C)=O)ccc3C)cc2)nn1.CCCCc1cn(-c2ccc(CC(=O)Cc3cncc(F)c3)cc2)nn1.CCCCc1n[nH][n+](-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)n1.CCCCc1nnc(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)o1.CCCCc1nnc(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cc2)s1.
What is the InChIKey of 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one?
The InChIKey is WDKRHROEKSPUHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31N3O2.C22H21F3N2O2.C22H21F3N2OS.C21H21F3N4O.C20H21FN4O/c1-4-5-6-24-18-29(28-27-24)25-13-11-22(12-14-25)16-26(31)17-23-15-21(9-7-19(23)2)10-8-20(3)30;2*1-2-3-8-20-26-27-21(29-20)16-11-9-15(10-12-16)13-18(28)14-17-6-4-5-7-19(17)22(23,24)25;1-2-3-8-20-25-27-28(26-20)17-11-9-15(10-12-17)13-18(29)14-16-6-4-5-7-19(16)21(22,23)24;1-2-3-4-18-14-25(24-23-18)19-7-5-15(6-8-19)10-20(26)11-16-9-17(21)13-22-12-16/h7,9,11-15,18H,4-6,8,10,16-17H2,1-3H3;3*4-7,9-12H,2-3,8,13-14H2,1H3;5-9,12-14H,2-4,10-11H2,1H3/p+1.
What are the key properties of 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one?
1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one has a molecular weight of 1994.29 g/mol, XLogP of 23.46, 43 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-2H-tetrazol-3-ium-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(5-butyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propan-2-one;4-[3-[3-[4-(4-butyltriazol-1-yl)phenyl]-2-oxopropyl]-4-methylphenyl]butan-2-one is sourced from PubChem (CID 160872926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).