4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C26H17F6N7O3 — CID 10326056

IUPAC4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H17F6N7O3/c27-25(28,29)41-19-9-5-16(6-10-19)21-13-22(17-7-11-20(12-8-17)42-26(30,31)32)39(36-21)14-15-1-3-18(4-2-15)23(40)33-24-34-37-38-35-24/h1-13H,14H2,(H2,33,34,35,37,38,40)
InChIKeyJXOWRNXJRPAHHY-UHFFFAOYSA-N
MW589.46 g/mol
LogP5.83
Rot. Bonds8

About 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10326056) has the molecular formula C26H17F6N7O3 and a molecular weight of 589.46 g/mol. Its IUPAC name is 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10326056
Molecular FormulaC26H17F6N7O3
Molecular Weight589.46 g/mol
Exact Mass589.13
IUPAC Name4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H17F6N7O3/c27-25(28,29)41-19-9-5-16(6-10-19)21-13-22(17-7-11-20(12-8-17)42-26(30,31)32)39(36-21)14-15-1-3-18(4-2-15)23(40)33-24-34-37-38-35-24/h1-13H,14H2,(H2,33,34,35,37,38,40)
InChIKeyJXOWRNXJRPAHHY-UHFFFAOYSA-N
XLogP5.83
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.46
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10326056) is 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is JXOWRNXJRPAHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6N7O3/c27-25(28,29)41-19-9-5-16(6-10-19)21-13-22(17-7-11-20(12-8-17)42-26(30,31)32)39(36-21)14-15-1-3-18(4-2-15)23(40)33-24-34-37-38-35-24/h1-13H,14H2,(H2,33,34,35,37,38,40).
What are the key properties of 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 589.46 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10326056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).