2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one

C21H24F3N3O2 — CID 148908948

IUPAC2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccnc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H24F3N3O2/c1-3-4-18(28)14(2)15-5-7-16(8-6-15)29-17-10-12-27(13-17)19-9-11-25-20(26-19)21(22,23)24/h5-9,11,14,17H,3-4,10,12-13H2,1-2H3/t14?,17-/m1/s1
InChIKeyPIFZUWBYICIZFI-FBMWCMRBSA-N
MW407.44 g/mol
LogP4.63
Rot. Bonds7

About 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one

2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one (PubChem CID 148908948) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one.

Molecular Properties

Compound Name2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
PubChem CID148908948
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccnc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C21H24F3N3O2/c1-3-4-18(28)14(2)15-5-7-16(8-6-15)29-17-10-12-27(13-17)19-9-11-25-20(26-19)21(22,23)24/h5-9,11,14,17H,3-4,10,12-13H2,1-2H3/t14?,17-/m1/s1
InChIKeyPIFZUWBYICIZFI-FBMWCMRBSA-N
XLogP4.63
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 147675125
2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 159075656
N-ethyl-2-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 123175633
2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one
CID 158993838
(4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158709776
3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 90315501
methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
CID 91824912
(4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 160680715
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
CID 160874067
(5R)-1,1,1-trifluoro-5-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 162242834
(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 153063570
2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 90301811

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The IUPAC name of 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one (CID 148908948) is 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one.
What is the SMILES notation for 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The canonical SMILES for 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one is CCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccnc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The InChIKey is PIFZUWBYICIZFI-FBMWCMRBSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-3-4-18(28)14(2)15-5-7-16(8-6-15)29-17-10-12-27(13-17)19-9-11-25-20(26-19)21(22,23)24/h5-9,11,14,17H,3-4,10,12-13H2,1-2H3/t14?,17-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one has a molecular weight of 407.44 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one is sourced from PubChem (CID 148908948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).