5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C26H28F3N5O3 — CID 129032620

IUPAC5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cocn2)CC1)c1ccc(C2CCOCC2)cn1
InChIInChI=1S/C26H28F3N5O3/c27-26(28,29)20-2-4-24(34-9-7-33(8-10-34)15-21-16-37-17-31-21)23(13-20)32-25(35)22-3-1-19(14-30-22)18-5-11-36-12-6-18/h1-4,13-14,16-18H,5-12,15H2,(H,32,35)
InChIKeyZXOQIFWRQPPKNV-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.56
Rot. Bonds6

About 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide

5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 129032620) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID129032620
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cocn2)CC1)c1ccc(C2CCOCC2)cn1
InChIInChI=1S/C26H28F3N5O3/c27-26(28,29)20-2-4-24(34-9-7-33(8-10-34)15-21-16-37-17-31-21)23(13-20)32-25(35)22-3-1-19(14-30-22)18-5-11-36-12-6-18/h1-4,13-14,16-18H,5-12,15H2,(H,32,35)
InChIKeyZXOQIFWRQPPKNV-UHFFFAOYSA-N
XLogP4.56
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 129032620) is 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cocn2)CC1)c1ccc(C2CCOCC2)cn1.
What is the InChIKey of 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is ZXOQIFWRQPPKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c27-26(28,29)20-2-4-24(34-9-7-33(8-10-34)15-21-16-37-17-31-21)23(13-20)32-25(35)22-3-1-19(14-30-22)18-5-11-36-12-6-18/h1-4,13-14,16-18H,5-12,15H2,(H,32,35).
What are the key properties of 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 129032620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).