1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide

C21H19F3N6O3S — CID 67868977

IUPAC1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide
SMILESCCCc1noc(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H19F3N6O3S/c1-2-5-18-17(20(33-27-18)28-34(31,32)21(22,23)24)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-25-29-30-26-19/h3-4,6-11,28H,2,5,12H2,1H3,(H,25,26,29,30)
InChIKeyQJBHFSSATWNZDW-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.33
Rot. Bonds8

About 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide

1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide (PubChem CID 67868977) has the molecular formula C21H19F3N6O3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide
PubChem CID67868977
Molecular FormulaC21H19F3N6O3S
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC Name1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide
SMILESCCCc1noc(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H19F3N6O3S/c1-2-5-18-17(20(33-27-18)28-34(31,32)21(22,23)24)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-25-29-30-26-19/h3-4,6-11,28H,2,5,12H2,1H3,(H,25,26,29,30)
InChIKeyQJBHFSSATWNZDW-UHFFFAOYSA-N
XLogP4.33
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide (CID 67868977) is 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide is CCCc1noc(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide?
The InChIKey is QJBHFSSATWNZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S/c1-2-5-18-17(20(33-27-18)28-34(31,32)21(22,23)24)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-25-29-30-26-19/h3-4,6-11,28H,2,5,12H2,1H3,(H,25,26,29,30).
What are the key properties of 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide?
1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide has a molecular weight of 492.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]methanesulfonamide is sourced from PubChem (CID 67868977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).