3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

C21H15ClF2N4O3 — CID 87964409

IUPAC3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
SMILESCN(C#N)C(=O)[C@@](C)(NC(=O)c1cc(-c2ccccc2Cl)no1)c1c(F)cccc1F
InChIInChI=1S/C21H15ClF2N4O3/c1-21(20(30)28(2)11-25,18-14(23)8-5-9-15(18)24)26-19(29)17-10-16(27-31-17)12-6-3-4-7-13(12)22/h3-10H,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyRVLOLIIBAMWJGK-NRFANRHFSA-N
MW444.83 g/mol
LogP3.86
Rot. Bonds5

About 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 87964409) has the molecular formula C21H15ClF2N4O3 and a molecular weight of 444.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID87964409
Molecular FormulaC21H15ClF2N4O3
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Name3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
SMILESCN(C#N)C(=O)[C@@](C)(NC(=O)c1cc(-c2ccccc2Cl)no1)c1c(F)cccc1F
InChIInChI=1S/C21H15ClF2N4O3/c1-21(20(30)28(2)11-25,18-14(23)8-5-9-15(18)24)26-19(29)17-10-16(27-31-17)12-6-3-4-7-13(12)22/h3-10H,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyRVLOLIIBAMWJGK-NRFANRHFSA-N
XLogP3.86
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (CID 87964409) is 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is CN(C#N)C(=O)[C@@](C)(NC(=O)c1cc(-c2ccccc2Cl)no1)c1c(F)cccc1F.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is RVLOLIIBAMWJGK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15ClF2N4O3/c1-21(20(30)28(2)11-25,18-14(23)8-5-9-15(18)24)26-19(29)17-10-16(27-31-17)12-6-3-4-7-13(12)22/h3-10H,1-2H3,(H,26,29)/t21-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?
3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 444.83 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 87964409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).