2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole

C27H22ClF3N6O — CID 45111659

IUPAC2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole
SMILESFc1cc2nn(-c3ccc(Cl)cc3)c(C(Oc3ccc(-c4nn[nH]n4)cc3F)C3CCCCC3)c2cc1F
InChIInChI=1S/C27H22ClF3N6O/c28-17-7-9-18(10-8-17)37-25(19-13-20(29)21(30)14-23(19)34-37)26(15-4-2-1-3-5-15)38-24-11-6-16(12-22(24)31)27-32-35-36-33-27/h6-15,26H,1-5H2,(H,32,33,35,36)
InChIKeyKZHXYFHBNCPRNE-UHFFFAOYSA-N
MW538.96 g/mol
LogP6.98
Rot. Bonds6

About 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole

2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole (PubChem CID 45111659) has the molecular formula C27H22ClF3N6O and a molecular weight of 538.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole
PubChem CID45111659
Molecular FormulaC27H22ClF3N6O
Molecular Weight538.96 g/mol
Exact Mass538.15
IUPAC Name2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole
SMILESFc1cc2nn(-c3ccc(Cl)cc3)c(C(Oc3ccc(-c4nn[nH]n4)cc3F)C3CCCCC3)c2cc1F
InChIInChI=1S/C27H22ClF3N6O/c28-17-7-9-18(10-8-17)37-25(19-13-20(29)21(30)14-23(19)34-37)26(15-4-2-1-3-5-15)38-24-11-6-16(12-22(24)31)27-32-35-36-33-27/h6-15,26H,1-5H2,(H,32,33,35,36)
InChIKeyKZHXYFHBNCPRNE-UHFFFAOYSA-N
XLogP6.98
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole?
The IUPAC name of 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole (CID 45111659) is 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole is Fc1cc2nn(-c3ccc(Cl)cc3)c(C(Oc3ccc(-c4nn[nH]n4)cc3F)C3CCCCC3)c2cc1F.
What is the InChIKey of 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole?
The InChIKey is KZHXYFHBNCPRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O/c28-17-7-9-18(10-8-17)37-25(19-13-20(29)21(30)14-23(19)34-37)26(15-4-2-1-3-5-15)38-24-11-6-16(12-22(24)31)27-32-35-36-33-27/h6-15,26H,1-5H2,(H,32,33,35,36).
What are the key properties of 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole?
2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole has a molecular weight of 538.96 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[cyclohexyl-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]methyl]-5,6-difluoroindazole is sourced from PubChem (CID 45111659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).