tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate

C24H29F3N6O4 — CID 140688846

IUPACtert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1ncc(C2(C)CN(c3ccnc(C(F)(F)F)n3)C(=O)O2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H29F3N6O4/c1-14-29-12-16(18(30-14)15-7-10-32(11-8-15)20(34)36-22(2,3)4)23(5)13-33(21(35)37-23)17-6-9-28-19(31-17)24(25,26)27/h6,9,12,15H,7-8,10-11,13H2,1-5H3
InChIKeyHIIXUJDOVSRQFB-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.58
Rot. Bonds3

About tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 140688846) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID140688846
Molecular FormulaC24H29F3N6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Nametert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1ncc(C2(C)CN(c3ccnc(C(F)(F)F)n3)C(=O)O2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H29F3N6O4/c1-14-29-12-16(18(30-14)15-7-10-32(11-8-15)20(34)36-22(2,3)4)23(5)13-33(21(35)37-23)17-6-9-28-19(31-17)24(25,26)27/h6,9,12,15H,7-8,10-11,13H2,1-5H3
InChIKeyHIIXUJDOVSRQFB-UHFFFAOYSA-N
XLogP4.58
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
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CID 140688872
tert-butyl 4-[5-(ethylcarbamoyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391853
tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391875
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655
tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 176759464
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 140688846) is tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate is Cc1ncc(C2(C)CN(c3ccnc(C(F)(F)F)n3)C(=O)O2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is HIIXUJDOVSRQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O4/c1-14-29-12-16(18(30-14)15-7-10-32(11-8-15)20(34)36-22(2,3)4)23(5)13-33(21(35)37-23)17-6-9-28-19(31-17)24(25,26)27/h6,9,12,15H,7-8,10-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 522.53 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-5-[5-methyl-2-oxo-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazolidin-5-yl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140688846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).