1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol

C30H28F3N5O4 — CID 141467461

IUPAC1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol
SMILESOC1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1
InChIInChI=1S/C30H28F3N5O4/c31-30(32,33)41-23-10-8-21(9-11-23)28-34-29(42-36-28)27-25-6-1-2-7-26(25)38(35-27)19-20-4-3-5-24(18-20)40-17-16-37-14-12-22(39)13-15-37/h1-11,18,22,39H,12-17,19H2
InChIKeyDDIAKMBPDURLNR-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.54
Rot. Bonds9

About 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol

1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol (PubChem CID 141467461) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol
PubChem CID141467461
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol
SMILESOC1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1
InChIInChI=1S/C30H28F3N5O4/c31-30(32,33)41-23-10-8-21(9-11-23)28-34-29(42-36-28)27-25-6-1-2-7-26(25)38(35-27)19-20-4-3-5-24(18-20)40-17-16-37-14-12-22(39)13-15-37/h1-11,18,22,39H,12-17,19H2
InChIKeyDDIAKMBPDURLNR-UHFFFAOYSA-N
XLogP5.54
TPSA98.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol (CID 141467461) is 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol is OC1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1.
What is the InChIKey of 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol?
The InChIKey is DDIAKMBPDURLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c31-30(32,33)41-23-10-8-21(9-11-23)28-34-29(42-36-28)27-25-6-1-2-7-26(25)38(35-27)19-20-4-3-5-24(18-20)40-17-16-37-14-12-22(39)13-15-37/h1-11,18,22,39H,12-17,19H2.
What are the key properties of 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol?
1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol has a molecular weight of 579.58 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 141467461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).