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

C26H18Cl2F3N7O2 — CID 10461010

IUPAC4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H18Cl2F3N7O2/c27-19-9-18(10-20(28)11-19)22-12-23(16-5-7-21(8-6-16)40-26(29,30)31)38(35-22)14-15-1-3-17(4-2-15)25(39)32-13-24-33-36-37-34-24/h1-12H,13-14H2,(H,32,39)(H,33,34,36,37)
InChIKeyNCKNXZMACSRNIH-UHFFFAOYSA-N
MW588.38 g/mol
LogP5.91
Rot. Bonds8

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

4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 10461010) has the molecular formula C26H18Cl2F3N7O2 and a molecular weight of 588.38 g/mol. Its IUPAC name is 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID10461010
Molecular FormulaC26H18Cl2F3N7O2
Molecular Weight588.38 g/mol
Exact Mass587.09
IUPAC Name4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H18Cl2F3N7O2/c27-19-9-18(10-20(28)11-19)22-12-23(16-5-7-21(8-6-16)40-26(29,30)31)38(35-22)14-15-1-3-17(4-2-15)25(39)32-13-24-33-36-37-34-24/h1-12H,13-14H2,(H,32,39)(H,33,34,36,37)
InChIKeyNCKNXZMACSRNIH-UHFFFAOYSA-N
XLogP5.91
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.38
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-((3-(3,5-dichlorophenyl)-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 9985625
3-(4-((5-(3,5-dichlorophenyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10008376
4-((5-(3,5-dichlorophenyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10053841
4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10077369
4-((3-cyclohexyl-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10097880
4-((5-cyclohexyl-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10324097
4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10326056
4-((3-(3,5-dichlorophenyl)-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10415723
trans-4-((5-(4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 11757679
4-((3-(1-(4-chlorophenyl)ethyl)-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 53323150
4-((5-(4-(1-(4-chlorophenyl)ethyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 53320525
3-[[4-[[3-(3,5-Dichlorophenyl)-5-[2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 60170765

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 10461010) is 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is O=C(NCc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is NCKNXZMACSRNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F3N7O2/c27-19-9-18(10-20(28)11-19)22-12-23(16-5-7-21(8-6-16)40-26(29,30)31)38(35-22)14-15-1-3-17(4-2-15)25(39)32-13-24-33-36-37-34-24/h1-12H,13-14H2,(H,32,39)(H,33,34,36,37).
What are the key properties of 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 588.38 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 10461010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).