N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide

C22H21F3N6O3S — CID 67869258

IUPACN-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCc1noc(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H21F3N6O3S/c1-2-3-8-19-18(21(34-28-19)29-35(32,33)22(23,24)25)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)20-26-30-31-27-20/h4-7,9-12,29H,2-3,8,13H2,1H3,(H,26,27,30,31)
InChIKeyZIKUIOYBSSWSNL-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.72
Rot. Bonds9

About N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide

N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 67869258) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID67869258
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
IUPAC NameN-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCc1noc(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H21F3N6O3S/c1-2-3-8-19-18(21(34-28-19)29-35(32,33)22(23,24)25)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)20-26-30-31-27-20/h4-7,9-12,29H,2-3,8,13H2,1H3,(H,26,27,30,31)
InChIKeyZIKUIOYBSSWSNL-UHFFFAOYSA-N
XLogP4.72
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-butyl-2-methyl-6-methylsulfonyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine
CID 154148882
N-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]acetamide
CID 154289946
N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 67921200
2-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxyacetic acid
CID 154323592
6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 10696603
3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate
CID 159152467
7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CID 139638314
CID 54578172
CID 54578172
5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
CID 67613787
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
2-[2-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]pyrimidin-5-yl]oxyacetamide
CID 58075166
2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
CID 91934767

Frequently Asked Questions

What is the IUPAC name of N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide (CID 67869258) is N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide is CCCCc1noc(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZIKUIOYBSSWSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-2-3-8-19-18(21(34-28-19)29-35(32,33)22(23,24)25)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)20-26-30-31-27-20/h4-7,9-12,29H,2-3,8,13H2,1H3,(H,26,27,30,31).
What are the key properties of N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 506.51 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 67869258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).