3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

C18H19F3N4O3 — CID 91911496

IUPAC3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)C1(CCO)CCN(c2ncccn2)C1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)28-14-4-1-3-13(11-14)24-15(27)17(6-10-26)5-9-25(12-17)16-22-7-2-8-23-16/h1-4,7-8,11,26H,5-6,9-10,12H2,(H,24,27)
InChIKeyWXTBTAKEJZZMED-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.59
Rot. Bonds6

About 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 91911496) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
PubChem CID91911496
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)C1(CCO)CCN(c2ncccn2)C1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)28-14-4-1-3-13(11-14)24-15(27)17(6-10-26)5-9-25(12-17)16-22-7-2-8-23-16/h1-4,7-8,11,26H,5-6,9-10,12H2,(H,24,27)
InChIKeyWXTBTAKEJZZMED-UHFFFAOYSA-N
XLogP2.59
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (CID 91911496) is 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)C1(CCO)CCN(c2ncccn2)C1.
What is the InChIKey of 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is WXTBTAKEJZZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)28-14-4-1-3-13(11-14)24-15(27)17(6-10-26)5-9-25(12-17)16-22-7-2-8-23-16/h1-4,7-8,11,26H,5-6,9-10,12H2,(H,24,27).
What are the key properties of 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-1-pyrimidin-2-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).