5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole

C30H22F3N5O — CID 11678093

IUPAC5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole
SMILESFC(F)(F)c1ccc(Cn2c(-c3ccccc3)ccc2-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)cc1
InChIInChI=1S/C30H22F3N5O/c31-30(32,33)25-11-6-20(7-12-25)18-38-27(21-4-2-1-3-5-21)14-15-28(38)24-9-8-23-17-26(13-10-22(23)16-24)39-19-29-34-36-37-35-29/h1-17H,18-19H2,(H,34,35,36,37)
InChIKeyFICLHFJCJXDKNV-UHFFFAOYSA-N
MW525.53 g/mol
LogP7.13
Rot. Bonds7

About 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole

5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole (PubChem CID 11678093) has the molecular formula C30H22F3N5O and a molecular weight of 525.53 g/mol. Its IUPAC name is 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole
PubChem CID11678093
Molecular FormulaC30H22F3N5O
Molecular Weight525.53 g/mol
Exact Mass525.18
IUPAC Name5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole
SMILESFC(F)(F)c1ccc(Cn2c(-c3ccccc3)ccc2-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)cc1
InChIInChI=1S/C30H22F3N5O/c31-30(32,33)25-11-6-20(7-12-25)18-38-27(21-4-2-1-3-5-21)14-15-28(38)24-9-8-23-17-26(13-10-22(23)16-24)39-19-29-34-36-37-35-29/h1-17H,18-19H2,(H,34,35,36,37)
InChIKeyFICLHFJCJXDKNV-UHFFFAOYSA-N
XLogP7.13
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole?
The IUPAC name of 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole (CID 11678093) is 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole.
What is the SMILES notation for 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole?
The canonical SMILES for 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole is FC(F)(F)c1ccc(Cn2c(-c3ccccc3)ccc2-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)cc1.
What is the InChIKey of 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole?
The InChIKey is FICLHFJCJXDKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O/c31-30(32,33)25-11-6-20(7-12-25)18-38-27(21-4-2-1-3-5-21)14-15-28(38)24-9-8-23-17-26(13-10-22(23)16-24)39-19-29-34-36-37-35-29/h1-17H,18-19H2,(H,34,35,36,37).
What are the key properties of 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole?
5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole has a molecular weight of 525.53 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole is sourced from PubChem (CID 11678093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).