2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide

C24H32F3N5O3 — CID 55972997

IUPAC2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide
SMILESCC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)CCCNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C24H32F3N5O3/c1-16(21-29-20(30-35-21)17-7-5-8-18(15-17)24(25,26)27)31-11-13-32(14-12-31)19(33)9-6-10-28-22(34)23(2,3)4/h5,7-8,15-16H,6,9-14H2,1-4H3,(H,28,34)
InChIKeyIRZUUUAMRHVXOX-UHFFFAOYSA-N
MW495.55 g/mol
LogP3.90
Rot. Bonds7

About 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide

2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide (PubChem CID 55972997) has the molecular formula C24H32F3N5O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide
PubChem CID55972997
Molecular FormulaC24H32F3N5O3
Molecular Weight495.55 g/mol
Exact Mass495.25
IUPAC Name2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide
SMILESCC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)CCCNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C24H32F3N5O3/c1-16(21-29-20(30-35-21)17-7-5-8-18(15-17)24(25,26)27)31-11-13-32(14-12-31)19(33)9-6-10-28-22(34)23(2,3)4/h5,7-8,15-16H,6,9-14H2,1-4H3,(H,28,34)
InChIKeyIRZUUUAMRHVXOX-UHFFFAOYSA-N
XLogP3.90
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide (CID 55972997) is 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide is CC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)CCCNC(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide?
The InChIKey is IRZUUUAMRHVXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O3/c1-16(21-29-20(30-35-21)17-7-5-8-18(15-17)24(25,26)27)31-11-13-32(14-12-31)19(33)9-6-10-28-22(34)23(2,3)4/h5,7-8,15-16H,6,9-14H2,1-4H3,(H,28,34).
What are the key properties of 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide?
2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide has a molecular weight of 495.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide is sourced from PubChem (CID 55972997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).