3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one

C22H22F3N3O3 — CID 14556329

IUPAC3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H22F3N3O3/c1-26-18-6-5-15(13-20(18)31-21(26)30)19(29)7-8-27-9-11-28(12-10-27)17-4-2-3-16(14-17)22(23,24)25/h2-6,13-14H,7-12H2,1H3
InChIKeyZQZYNZPIXPQKPJ-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.55
Rot. Bonds5

About 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one

3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one (PubChem CID 14556329) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one
PubChem CID14556329
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H22F3N3O3/c1-26-18-6-5-15(13-20(18)31-21(26)30)19(29)7-8-27-9-11-28(12-10-27)17-4-2-3-16(14-17)22(23,24)25/h2-6,13-14H,7-12H2,1H3
InChIKeyZQZYNZPIXPQKPJ-UHFFFAOYSA-N
XLogP3.55
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-6-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one
CID 14556337
6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one
CID 13038894
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653
5-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]phenyl]pyrrolidin-2-one
CID 139711919
5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one
CID 3076864
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 50875724
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
3-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 15030077
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one (CID 14556329) is 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one?
The InChIKey is ZQZYNZPIXPQKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-26-18-6-5-15(13-20(18)31-21(26)30)19(29)7-8-27-9-11-28(12-10-27)17-4-2-3-16(14-17)22(23,24)25/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one?
3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one has a molecular weight of 433.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 14556329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).