3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C16H22F3N5O2 — CID 126888222

IUPAC3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1cc(NC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)ncn1
InChIInChI=1S/C16H22F3N5O2/c1-26-14-8-13(20-10-21-14)22-11-2-5-23(6-3-11)12-4-7-24(15(12)25)9-16(17,18)19/h8,10-12H,2-7,9H2,1H3,(H,20,21,22)
InChIKeyVHBBDHBRQHQOJV-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.52
Rot. Bonds5

About 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 126888222) has the molecular formula C16H22F3N5O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID126888222
Molecular FormulaC16H22F3N5O2
Molecular Weight373.38 g/mol
Exact Mass373.17
IUPAC Name3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1cc(NC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)ncn1
InChIInChI=1S/C16H22F3N5O2/c1-26-14-8-13(20-10-21-14)22-11-2-5-23(6-3-11)12-4-7-24(15(12)25)9-16(17,18)19/h8,10-12H,2-7,9H2,1H3,(H,20,21,22)
InChIKeyVHBBDHBRQHQOJV-UHFFFAOYSA-N
XLogP1.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 126888222) is 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is COc1cc(NC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)ncn1.
What is the InChIKey of 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is VHBBDHBRQHQOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2/c1-26-14-8-13(20-10-21-14)22-11-2-5-23(6-3-11)12-4-7-24(15(12)25)9-16(17,18)19/h8,10-12H,2-7,9H2,1H3,(H,20,21,22).
What are the key properties of 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 373.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 126888222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).