3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide

C29H28FN3O2 — CID 42632721

IUPAC3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide
SMILESCC(NC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O2/c1-18(2)29(4)16-27(33-35-29)23-13-22(26-8-6-5-7-21(26)17-31)14-24(15-23)28(34)32-19(3)20-9-11-25(30)12-10-20/h5-15,18-19H,16H2,1-4H3,(H,32,34)
InChIKeyBYSFTPCFAXLKAZ-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.39
Rot. Bonds6

About 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide

3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide (PubChem CID 42632721) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide
PubChem CID42632721
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide
SMILESCC(NC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O2/c1-18(2)29(4)16-27(33-35-29)23-13-22(26-8-6-5-7-21(26)17-31)14-24(15-23)28(34)32-19(3)20-9-11-25(30)12-10-20/h5-15,18-19H,16H2,1-4H3,(H,32,34)
InChIKeyBYSFTPCFAXLKAZ-UHFFFAOYSA-N
XLogP6.39
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096069
3-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 141117062
3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-N-propan-2-ylbenzamide
CID 88989749
5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11398402
2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096098
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide
CID 42632939
2-(2-cyanophenyl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 49179532
3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide
CID 23647285
3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 68707793
3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 42632743
2-(2-cyanophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2562613

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide (CID 42632721) is 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide is CC(NC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1.
What is the InChIKey of 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide?
The InChIKey is BYSFTPCFAXLKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-18(2)29(4)16-27(33-35-29)23-13-22(26-8-6-5-7-21(26)17-31)14-24(15-23)28(34)32-19(3)20-9-11-25(30)12-10-20/h5-15,18-19H,16H2,1-4H3,(H,32,34).
What are the key properties of 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide?
3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide has a molecular weight of 469.56 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 42632721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).