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

C25H24F3N7O2 — CID 10324098

IUPAC4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C2CCCCC2)cc1
InChIInChI=1S/C25H24F3N7O2/c26-25(27,28)37-21-12-10-17(11-13-21)22-15-20(35(32-22)19-4-2-1-3-5-19)14-16-6-8-18(9-7-16)23(36)29-24-30-33-34-31-24/h6-13,15,19H,1-5,14H2,(H2,29,30,31,33,34,36)
InChIKeyAPTSCLZAPPTCIL-UHFFFAOYSA-N
MW511.51 g/mol
LogP5.31
Rot. Bonds7

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

4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10324098) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10324098
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C2CCCCC2)cc1
InChIInChI=1S/C25H24F3N7O2/c26-25(27,28)37-21-12-10-17(11-13-21)22-15-20(35(32-22)19-4-2-1-3-5-19)14-16-6-8-18(9-7-16)23(36)29-24-30-33-34-31-24/h6-13,15,19H,1-5,14H2,(H2,29,30,31,33,34,36)
InChIKeyAPTSCLZAPPTCIL-UHFFFAOYSA-N
XLogP5.31
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10324098) is 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C2CCCCC2)cc1.
What is the InChIKey of 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is APTSCLZAPPTCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c26-25(27,28)37-21-12-10-17(11-13-21)22-15-20(35(32-22)19-4-2-1-3-5-19)14-16-6-8-18(9-7-16)23(36)29-24-30-33-34-31-24/h6-13,15,19H,1-5,14H2,(H2,29,30,31,33,34,36).
What are the key properties of 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 511.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10324098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).