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

C28H23ClF3N7O2 — CID 11757975

IUPAC4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCc3nn[nH]n3)cc2)n1
InChIInChI=1S/C28H23ClF3N7O2/c1-17(19-6-10-22(29)11-7-19)24-14-25(20-8-12-23(13-9-20)41-28(30,31)32)39(36-24)16-18-2-4-21(5-3-18)27(40)33-15-26-34-37-38-35-26/h2-14,17H,15-16H2,1H3,(H,33,40)(H,34,35,37,38)
InChIKeyYJPVPTRLZNITRF-UHFFFAOYSA-N
MW581.99 g/mol
LogP5.75
Rot. Bonds9

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

4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 11757975) has the molecular formula C28H23ClF3N7O2 and a molecular weight of 581.99 g/mol. Its IUPAC name is 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID11757975
Molecular FormulaC28H23ClF3N7O2
Molecular Weight581.99 g/mol
Exact Mass581.16
IUPAC Name4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCc3nn[nH]n3)cc2)n1
InChIInChI=1S/C28H23ClF3N7O2/c1-17(19-6-10-22(29)11-7-19)24-14-25(20-8-12-23(13-9-20)41-28(30,31)32)39(36-24)16-18-2-4-21(5-3-18)27(40)33-15-26-34-37-38-35-26/h2-14,17H,15-16H2,1H3,(H,33,40)(H,34,35,37,38)
InChIKeyYJPVPTRLZNITRF-UHFFFAOYSA-N
XLogP5.75
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-ylmethyl)benzamide?
The IUPAC name of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 11757975) is 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)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-ylmethyl)benzamide?
The canonical SMILES for 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCc3nn[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-ylmethyl)benzamide?
The InChIKey is YJPVPTRLZNITRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N7O2/c1-17(19-6-10-22(29)11-7-19)24-14-25(20-8-12-23(13-9-20)41-28(30,31)32)39(36-24)16-18-2-4-21(5-3-18)27(40)33-15-26-34-37-38-35-26/h2-14,17H,15-16H2,1H3,(H,33,40)(H,34,35,37,38).
What are the key properties of 4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 581.99 g/mol, XLogP of 5.75, 9 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-ylmethyl)benzamide is sourced from PubChem (CID 11757975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).