[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

C18H17F4N3O3 — CID 129356131

IUPAC[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3cccc(OC(F)(F)F)c3)C2)c1F
InChIInChI=1S/C18H17F4N3O3/c1-2-14-15(19)16(24-10-23-14)27-13-6-7-25(9-13)17(26)11-4-3-5-12(8-11)28-18(20,21)22/h3-5,8,10,13H,2,6-7,9H2,1H3/t13-/m0/s1
InChIKeyUOXRJTCIMDSVFM-ZDUSSCGKSA-N
MW399.34 g/mol
LogP3.37
Rot. Bonds5

About [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 129356131) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID129356131
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3cccc(OC(F)(F)F)c3)C2)c1F
InChIInChI=1S/C18H17F4N3O3/c1-2-14-15(19)16(24-10-23-14)27-13-6-7-25(9-13)17(26)11-4-3-5-12(8-11)28-18(20,21)22/h3-5,8,10,13H,2,6-7,9H2,1H3/t13-/m0/s1
InChIKeyUOXRJTCIMDSVFM-ZDUSSCGKSA-N
XLogP3.37
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 121017724
2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 124761297
[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 119100475
N-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 124727920
ethyl (3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 124891806
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 119100471
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 124760622
(3,5-dimethyl-1H-pyrazol-4-yl)-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 121017735
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-methoxyethanone
CID 91815903
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 129355507
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 121017693
1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone
CID 129354811

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 129356131) is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is CCc1ncnc(O[C@H]2CCN(C(=O)c3cccc(OC(F)(F)F)c3)C2)c1F.
What is the InChIKey of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is UOXRJTCIMDSVFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-2-14-15(19)16(24-10-23-14)27-13-6-7-25(9-13)17(26)11-4-3-5-12(8-11)28-18(20,21)22/h3-5,8,10,13H,2,6-7,9H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 399.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 129356131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).