[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C21H27F2N3O2 — CID 42832021

IUPAC[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)C(C)N(Cc1nc(C(=O)N2CCCC2)co1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H27F2N3O2/c1-14(2)15(3)26(11-16-6-7-17(22)10-18(16)23)12-20-24-19(13-28-20)21(27)25-8-4-5-9-25/h6-7,10,13-15H,4-5,8-9,11-12H2,1-3H3
InChIKeyHWHMJTKYBYCYTJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.24
Rot. Bonds7

About [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42832021) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42832021
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)C(C)N(Cc1nc(C(=O)N2CCCC2)co1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H27F2N3O2/c1-14(2)15(3)26(11-16-6-7-17(22)10-18(16)23)12-20-24-19(13-28-20)21(27)25-8-4-5-9-25/h6-7,10,13-15H,4-5,8-9,11-12H2,1-3H3
InChIKeyHWHMJTKYBYCYTJ-UHFFFAOYSA-N
XLogP4.24
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 46001147
[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832010
ethyl 1-[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46001149
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832209
[2-[[(2,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42833706
1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42831355
2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829519
N-ethyl-2-[[(2-fluorophenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 93155452
1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42835014
ethyl (3S)-1-[2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98627659
[2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42829416
[2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46051871

Frequently Asked Questions

What is the IUPAC name of [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 42832021) is [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is CC(C)C(C)N(Cc1nc(C(=O)N2CCCC2)co1)Cc1ccc(F)cc1F.
What is the InChIKey of [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HWHMJTKYBYCYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-14(2)15(3)26(11-16-6-7-17(22)10-18(16)23)12-20-24-19(13-28-20)21(27)25-8-4-5-9-25/h6-7,10,13-15H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 391.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42832021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).