tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate

C22H27F3N4O4 — CID 160899474

IUPACtert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1nc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)nc2)c(C(F)(F)F)o1
InChIInChI=1S/C22H27F3N4O4/c1-14-27-18(19(32-14)22(23,24)25)17(30)11-15-5-6-16(26-12-15)13-28-7-9-29(10-8-28)20(31)33-21(2,3)4/h5-6,12H,7-11,13H2,1-4H3
InChIKeySPHQTBLYFRXTBJ-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 160899474) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID160899474
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Nametert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1nc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)nc2)c(C(F)(F)F)o1
InChIInChI=1S/C22H27F3N4O4/c1-14-27-18(19(32-14)22(23,24)25)17(30)11-15-5-6-16(26-12-15)13-28-7-9-29(10-8-28)20(31)33-21(2,3)4/h5-6,12H,7-11,13H2,1-4H3
InChIKeySPHQTBLYFRXTBJ-UHFFFAOYSA-N
XLogP3.87
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyridin-2-yl]piperidine-1-carboxylate
CID 52936842
2-[[5-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24802746
2-[(5-Methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805232
2-[[5-Methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805234
(R)-(2-((4-(2-hydroxypropan-2-yl)-5-methyloxazol-2-yl)methyl)piperidin-1-yl)(2-(2,2,2-trifluoroethyl)pyridin-3-yl)methanone
CID 121378830
(R)-(2-((4-(2-hydroxypropan-2-yl)-5-methyloxazol-2-yl)methyl)piperidin-1-yl)(3-phenylpyridin-2-yl)methanone
CID 121378826
2-[[5-Methyl-2-[2-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570875
2-[(5-Methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(pyridin-3-ylmethyl)amino]acetic acid
CID 44571083
2-[(5-Methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(pyridin-4-ylmethyl)amino]acetic acid
CID 44571084
(2-Cyclobutyl-5-methyl-1,3-oxazol-4-yl)[2-(3-pyridyl)piperidino]methanone
CID 53195327
{5-Methyl-2-[1-(2-pyridylcarbonyl)-4-piperidyl]-1,3-oxazol-4-YL}(morpholino)methanone
CID 71837673
Tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 20594115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate (CID 160899474) is tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate is Cc1nc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)nc2)c(C(F)(F)F)o1.
What is the InChIKey of tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is SPHQTBLYFRXTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-14-27-18(19(32-14)22(23,24)25)17(30)11-15-5-6-16(26-12-15)13-28-7-9-29(10-8-28)20(31)33-21(2,3)4/h5-6,12H,7-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 468.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 160899474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).