[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone

C23H23FN2O3 — CID 42415742

IUPAC[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(OCc2cc(C(=O)N3CC[C@@H](c4ccccc4F)C3)no2)cc1C
InChIInChI=1S/C23H23FN2O3/c1-15-7-8-18(11-16(15)2)28-14-19-12-22(25-29-19)23(27)26-10-9-17(13-26)20-5-3-4-6-21(20)24/h3-8,11-12,17H,9-10,13-14H2,1-2H3/t17-/m1/s1
InChIKeyXYLFJBAXBCHSFN-QGZVFWFLSA-N
MW394.45 g/mol
LogP4.64
Rot. Bonds5

About [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone

[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 42415742) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID42415742
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(OCc2cc(C(=O)N3CC[C@@H](c4ccccc4F)C3)no2)cc1C
InChIInChI=1S/C23H23FN2O3/c1-15-7-8-18(11-16(15)2)28-14-19-12-22(25-29-19)23(27)26-10-9-17(13-26)20-5-3-4-6-21(20)24/h3-8,11-12,17H,9-10,13-14H2,1-2H3/t17-/m1/s1
InChIKeyXYLFJBAXBCHSFN-QGZVFWFLSA-N
XLogP4.64
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 24793926
ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate
CID 45192926
(3-methylpiperidin-1-yl)-[5-[(6-methyl-3-pyridinyl)oxymethyl]-1,2-oxazol-3-yl]methanone
CID 45185350
[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 25459404
[3-(2-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 70741594
[(3S)-3-(methoxymethyl)piperidin-1-yl]-[5-[(3-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42120570
[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-morpholin-4-ylmethanone
CID 24790853
[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164758
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126451015
[3-(2-chlorophenyl)pyrrolidin-1-yl]-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazol-3-yl]methanone
CID 24791219
(3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one
CID 42556990

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone (CID 42415742) is [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone is Cc1ccc(OCc2cc(C(=O)N3CC[C@@H](c4ccccc4F)C3)no2)cc1C.
What is the InChIKey of [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is XYLFJBAXBCHSFN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-15-7-8-18(11-16(15)2)28-14-19-12-22(25-29-19)23(27)26-10-9-17(13-26)20-5-3-4-6-21(20)24/h3-8,11-12,17H,9-10,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 394.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42415742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).