2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid

C28H34F3N5O3 — CID 58559341

IUPAC2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid
SMILESCn1nc(-c2noc(-c3ccc(CCN4CCC(CC(=O)O)CC4)c(C(F)(F)F)c3)n2)c2c1CC(C)(C)CC2
InChIInChI=1S/C28H34F3N5O3/c1-27(2)10-6-20-22(16-27)35(3)33-24(20)25-32-26(39-34-25)19-5-4-18(21(15-19)28(29,30)31)9-13-36-11-7-17(8-12-36)14-23(37)38/h4-5,15,17H,6-14,16H2,1-3H3,(H,37,38)
InChIKeySHZVZHSDAIGLGL-UHFFFAOYSA-N
MW545.61 g/mol
LogP5.40
Rot. Bonds7

About 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid

2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 58559341) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid
PubChem CID58559341
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Name2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid
SMILESCn1nc(-c2noc(-c3ccc(CCN4CCC(CC(=O)O)CC4)c(C(F)(F)F)c3)n2)c2c1CC(C)(C)CC2
InChIInChI=1S/C28H34F3N5O3/c1-27(2)10-6-20-22(16-27)35(3)33-24(20)25-32-26(39-34-25)19-5-4-18(21(15-19)28(29,30)31)9-13-36-11-7-17(8-12-36)14-23(37)38/h4-5,15,17H,6-14,16H2,1-3H3,(H,37,38)
InChIKeySHZVZHSDAIGLGL-UHFFFAOYSA-N
XLogP5.40
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid (CID 58559341) is 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid is Cn1nc(-c2noc(-c3ccc(CCN4CCC(CC(=O)O)CC4)c(C(F)(F)F)c3)n2)c2c1CC(C)(C)CC2.
What is the InChIKey of 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is SHZVZHSDAIGLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-27(2)10-6-20-22(16-27)35(3)33-24(20)25-32-26(39-34-25)19-5-4-18(21(15-19)28(29,30)31)9-13-36-11-7-17(8-12-36)14-23(37)38/h4-5,15,17H,6-14,16H2,1-3H3,(H,37,38).
What are the key properties of 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid?
2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 545.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-(trifluoromethyl)-4-[3-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58559341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).