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

C33H25ClF3N7O2 — CID 53320525

IUPAC4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1
InChIInChI=1S/C33H25ClF3N7O2/c1-20(23-10-14-27(34)15-11-23)22-6-8-25(9-7-22)30-18-29(24-12-16-28(17-13-24)46-33(35,36)37)41-44(30)19-21-2-4-26(5-3-21)31(45)38-32-39-42-43-40-32/h2-18,20H,19H2,1H3,(H2,38,39,40,42,43,45)
InChIKeyHRWAXAAOUGKTAB-UHFFFAOYSA-N
MW644.06 g/mol
LogP7.73
Rot. Bonds9

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

4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 53320525) has the molecular formula C33H25ClF3N7O2 and a molecular weight of 644.06 g/mol. Its IUPAC name is 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID53320525
Molecular FormulaC33H25ClF3N7O2
Molecular Weight644.06 g/mol
Exact Mass643.17
IUPAC Name4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1
InChIInChI=1S/C33H25ClF3N7O2/c1-20(23-10-14-27(34)15-11-23)22-6-8-25(9-7-22)30-18-29(24-12-16-28(17-13-24)46-33(35,36)37)41-44(30)19-21-2-4-26(5-3-21)31(45)38-32-39-42-43-40-32/h2-18,20H,19H2,1H3,(H2,38,39,40,42,43,45)
InChIKeyHRWAXAAOUGKTAB-UHFFFAOYSA-N
XLogP7.73
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.06
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 53320525) is 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is HRWAXAAOUGKTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF3N7O2/c1-20(23-10-14-27(34)15-11-23)22-6-8-25(9-7-22)30-18-29(24-12-16-28(17-13-24)46-33(35,36)37)41-44(30)19-21-2-4-26(5-3-21)31(45)38-32-39-42-43-40-32/h2-18,20H,19H2,1H3,(H2,38,39,40,42,43,45).
What are the key properties of 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 644.06 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 53320525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).