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

C27H21ClF3N7O2 — CID 53323150

IUPAC4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)n1
InChIInChI=1S/C27H21ClF3N7O2/c1-16(18-6-10-21(28)11-7-18)23-14-24(19-8-12-22(13-9-19)40-27(29,30)31)38(35-23)15-17-2-4-20(5-3-17)25(39)32-26-33-36-37-34-26/h2-14,16H,15H2,1H3,(H2,32,33,34,36,37,39)
InChIKeyLOWIAACKVUYBBV-UHFFFAOYSA-N
MW567.96 g/mol
LogP6.07
Rot. Bonds8

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

4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 53323150) has the molecular formula C27H21ClF3N7O2 and a molecular weight of 567.96 g/mol. Its IUPAC name is 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID53323150
Molecular FormulaC27H21ClF3N7O2
Molecular Weight567.96 g/mol
Exact Mass567.14
IUPAC Name4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)n1
InChIInChI=1S/C27H21ClF3N7O2/c1-16(18-6-10-21(28)11-7-18)23-14-24(19-8-12-22(13-9-19)40-27(29,30)31)38(35-23)15-17-2-4-20(5-3-17)25(39)32-26-33-36-37-34-26/h2-14,16H,15H2,1H3,(H2,32,33,34,36,37,39)
InChIKeyLOWIAACKVUYBBV-UHFFFAOYSA-N
XLogP6.07
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.96
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 53323150) is 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)n1.
What is the InChIKey of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is LOWIAACKVUYBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N7O2/c1-16(18-6-10-21(28)11-7-18)23-14-24(19-8-12-22(13-9-19)40-27(29,30)31)38(35-23)15-17-2-4-20(5-3-17)25(39)32-26-33-36-37-34-26/h2-14,16H,15H2,1H3,(H2,32,33,34,36,37,39).
What are the key properties of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 567.96 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 53323150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).