(3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone

C25H28F3N5O5 — CID 121073182

IUPAC(3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(c3ccc(-c4noc(C(F)(F)F)n4)cn3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C25H28F3N5O5/c1-4-35-18-13-17(14-19(36-5-2)21(18)37-6-3)23(34)33-11-9-32(10-12-33)20-8-7-16(15-29-20)22-30-24(38-31-22)25(26,27)28/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyGVMACGBEHQZRKP-UHFFFAOYSA-N
MW535.52 g/mol
LogP4.31
Rot. Bonds9

About (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone

(3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 121073182) has the molecular formula C25H28F3N5O5 and a molecular weight of 535.52 g/mol. Its IUPAC name is (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID121073182
Molecular FormulaC25H28F3N5O5
Molecular Weight535.52 g/mol
Exact Mass535.20
IUPAC Name(3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(c3ccc(-c4noc(C(F)(F)F)n4)cn3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C25H28F3N5O5/c1-4-35-18-13-17(14-19(36-5-2)21(18)37-6-3)23(34)33-11-9-32(10-12-33)20-8-7-16(15-29-20)22-30-24(38-31-22)25(26,27)28/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyGVMACGBEHQZRKP-UHFFFAOYSA-N
XLogP4.31
TPSA103.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]phenyl]acetamide
CID 90491564
N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 121073189
cyclobutyl-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491592
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 121073253
(6-methoxy-1H-indol-2-yl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491605
N-(4-butoxyphenyl)-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 121073259
N-[2-oxo-2-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 90491551
3-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 71780513
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 121073138
[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53259017
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491560
3-phenylsulfanyl-1-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 90491597

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone (CID 121073182) is (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(c3ccc(-c4noc(C(F)(F)F)n4)cn3)CC2)cc(OCC)c1OCC.
What is the InChIKey of (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is GVMACGBEHQZRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O5/c1-4-35-18-13-17(14-19(36-5-2)21(18)37-6-3)23(34)33-11-9-32(10-12-33)20-8-7-16(15-29-20)22-30-24(38-31-22)25(26,27)28/h7-8,13-15H,4-6,9-12H2,1-3H3.
What are the key properties of (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone?
(3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 535.52 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 121073182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).