4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one

C18H14F3N5O3 — CID 66740533

IUPAC4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
SMILESO=C(N1CCCC1)n1c(-c2cc(-c3cccc(C(F)(F)F)c3)ncn2)noc1=O
InChIInChI=1S/C18H14F3N5O3/c19-18(20,21)12-5-3-4-11(8-12)13-9-14(23-10-22-13)15-24-29-17(28)26(15)16(27)25-6-1-2-7-25/h3-5,8-10H,1-2,6-7H2
InChIKeyYOFAIIYZCVBFMK-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.04
Rot. Bonds2

About 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one

4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 66740533) has the molecular formula C18H14F3N5O3 and a molecular weight of 405.34 g/mol. Its IUPAC name is 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID66740533
Molecular FormulaC18H14F3N5O3
Molecular Weight405.34 g/mol
Exact Mass405.10
IUPAC Name4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
SMILESO=C(N1CCCC1)n1c(-c2cc(-c3cccc(C(F)(F)F)c3)ncn2)noc1=O
InChIInChI=1S/C18H14F3N5O3/c19-18(20,21)12-5-3-4-11(8-12)13-9-14(23-10-22-13)15-24-29-17(28)26(15)16(27)25-6-1-2-7-25/h3-5,8-10H,1-2,6-7H2
InChIKeyYOFAIIYZCVBFMK-UHFFFAOYSA-N
XLogP3.04
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 74237104
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
CID 621613
[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 146096271
[3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 166304502
2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 67438172
nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 175527082
N-[6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]methanimine oxide
CID 162591677
1-[4-[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazin-1-yl]ethanone
CID 126758520
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
5-fluoro-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 133089636
3-(dimethylamino)-1-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-en-1-one
CID 2745740
[3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 146089266

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one (CID 66740533) is 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one is O=C(N1CCCC1)n1c(-c2cc(-c3cccc(C(F)(F)F)c3)ncn2)noc1=O.
What is the InChIKey of 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is YOFAIIYZCVBFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3/c19-18(20,21)12-5-3-4-11(8-12)13-9-14(23-10-22-13)15-24-29-17(28)26(15)16(27)25-6-1-2-7-25/h3-5,8-10H,1-2,6-7H2.
What are the key properties of 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 405.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidine-1-carbonyl)-3-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 66740533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).