5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole

C21H20ClF3N4O2 — CID 24585672

IUPAC5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccccc1-c1cc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)on1
InChIInChI=1S/C21H20ClF3N4O2/c1-30-19-5-3-2-4-16(19)18-11-15(31-27-18)13-28-6-8-29(9-7-28)20-17(22)10-14(12-26-20)21(23,24)25/h2-5,10-12H,6-9,13H2,1H3
InChIKeyLSDMVXNJQGXKAO-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.74
Rot. Bonds5

About 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole

5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole (PubChem CID 24585672) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole
PubChem CID24585672
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccccc1-c1cc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)on1
InChIInChI=1S/C21H20ClF3N4O2/c1-30-19-5-3-2-4-16(19)18-11-15(31-27-18)13-28-6-8-29(9-7-28)20-17(22)10-14(12-26-20)21(23,24)25/h2-5,10-12H,6-9,13H2,1H3
InChIKeyLSDMVXNJQGXKAO-UHFFFAOYSA-N
XLogP4.74
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole (CID 24585672) is 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole is COc1ccccc1-c1cc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)on1.
What is the InChIKey of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole?
The InChIKey is LSDMVXNJQGXKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-30-19-5-3-2-4-16(19)18-11-15(31-27-18)13-28-6-8-29(9-7-28)20-17(22)10-14(12-26-20)21(23,24)25/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole?
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole has a molecular weight of 452.86 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 24585672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).