methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate

C25H24F3N3O4 — CID 58428495

IUPACmethyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C25H24F3N3O4/c1-15-4-3-11-31(14-15)24-30-22(25(26,27)28)21(35-24)20(32)12-16-5-7-17(8-6-16)18-9-10-19(29-13-18)23(33)34-2/h5-10,13,15H,3-4,11-12,14H2,1-2H3
InChIKeyKVLAEOCOOKKDFH-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.20
Rot. Bonds6

About methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate

methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate (PubChem CID 58428495) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate
PubChem CID58428495
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Namemethyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C25H24F3N3O4/c1-15-4-3-11-31(14-15)24-30-22(25(26,27)28)21(35-24)20(32)12-16-5-7-17(8-6-16)18-9-10-19(29-13-18)23(33)34-2/h5-10,13,15H,3-4,11-12,14H2,1-2H3
InChIKeyKVLAEOCOOKKDFH-UHFFFAOYSA-N
XLogP5.20
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate (CID 58428495) is methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cn1.
What is the InChIKey of methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate?
The InChIKey is KVLAEOCOOKKDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-15-4-3-11-31(14-15)24-30-22(25(26,27)28)21(35-24)20(32)12-16-5-7-17(8-6-16)18-9-10-19(29-13-18)23(33)34-2/h5-10,13,15H,3-4,11-12,14H2,1-2H3.
What are the key properties of methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate?
methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate has a molecular weight of 487.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 58428495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).