3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C24H24F3N5O3 — CID 60512476

IUPAC3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C24H24F3N5O3/c1-16(22-28-21(29-35-22)17-5-4-6-18(15-17)24(25,26)27)31-12-9-30(10-13-31)11-14-32-19-7-2-3-8-20(19)34-23(32)33/h2-8,15-16H,9-14H2,1H3
InChIKeyTUVRXDYQVVDPNP-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.04
Rot. Bonds6

About 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 60512476) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID60512476
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C24H24F3N5O3/c1-16(22-28-21(29-35-22)17-5-4-6-18(15-17)24(25,26)27)31-12-9-30(10-13-31)11-14-32-19-7-2-3-8-20(19)34-23(32)33/h2-8,15-16H,9-14H2,1H3
InChIKeyTUVRXDYQVVDPNP-UHFFFAOYSA-N
XLogP4.04
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 60512476) is 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is CC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is TUVRXDYQVVDPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-16(22-28-21(29-35-22)17-5-4-6-18(15-17)24(25,26)27)31-12-9-30(10-13-31)11-14-32-19-7-2-3-8-20(19)34-23(32)33/h2-8,15-16H,9-14H2,1H3.
What are the key properties of 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 487.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 60512476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).