[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol

C30H27F6N3O4 — CID 11837560

IUPAC[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
SMILESCc1noc(-c2ccc(CN3CCC(C(O)(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)CC3)cc2)n1
InChIInChI=1S/C30H27F6N3O4/c1-19-37-27(43-38-19)21-4-2-20(3-5-21)18-39-16-14-24(15-17-39)28(40,22-6-10-25(11-7-22)41-29(31,32)33)23-8-12-26(13-9-23)42-30(34,35)36/h2-13,24,40H,14-18H2,1H3
InChIKeyLIHSNEMXLZQEGT-UHFFFAOYSA-N
MW607.55 g/mol
LogP6.99
Rot. Bonds8

About [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol

[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol (PubChem CID 11837560) has the molecular formula C30H27F6N3O4 and a molecular weight of 607.55 g/mol. Its IUPAC name is [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
PubChem CID11837560
Molecular FormulaC30H27F6N3O4
Molecular Weight607.55 g/mol
Exact Mass607.19
IUPAC Name[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
SMILESCc1noc(-c2ccc(CN3CCC(C(O)(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)CC3)cc2)n1
InChIInChI=1S/C30H27F6N3O4/c1-19-37-27(43-38-19)21-4-2-20(3-5-21)18-39-16-14-24(15-17-39)28(40,22-6-10-25(11-7-22)41-29(31,32)33)23-8-12-26(13-9-23)42-30(34,35)36/h2-13,24,40H,14-18H2,1H3
InChIKeyLIHSNEMXLZQEGT-UHFFFAOYSA-N
XLogP6.99
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol (CID 11837560) is [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol is Cc1noc(-c2ccc(CN3CCC(C(O)(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)CC3)cc2)n1.
What is the InChIKey of [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The InChIKey is LIHSNEMXLZQEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O4/c1-19-37-27(43-38-19)21-4-2-20(3-5-21)18-39-16-14-24(15-17-39)28(40,22-6-10-25(11-7-22)41-29(31,32)33)23-8-12-26(13-9-23)42-30(34,35)36/h2-13,24,40H,14-18H2,1H3.
What are the key properties of [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol has a molecular weight of 607.55 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 11837560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).