N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide

C22H22F2N2O2 — CID 31163241

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCc1ccc(-c2cnc(CCC(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)o2)cc1
InChIInChI=1S/C22H22F2N2O2/c1-14-4-6-16(7-5-14)20-13-25-21(28-20)10-11-22(27)26(3)15(2)17-8-9-18(23)19(24)12-17/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeySUBJDQFSYULHGO-HNNXBMFYSA-N
MW384.43 g/mol
LogP5.08
Rot. Bonds6

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 31163241) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
PubChem CID31163241
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCc1ccc(-c2cnc(CCC(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)o2)cc1
InChIInChI=1S/C22H22F2N2O2/c1-14-4-6-16(7-5-14)20-13-25-21(28-20)10-11-22(27)26(3)15(2)17-8-9-18(23)19(24)12-17/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeySUBJDQFSYULHGO-HNNXBMFYSA-N
XLogP5.08
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide (CID 31163241) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide is Cc1ccc(-c2cnc(CCC(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)o2)cc1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide?
The InChIKey is SUBJDQFSYULHGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-14-4-6-16(7-5-14)20-13-25-21(28-20)10-11-22(27)26(3)15(2)17-8-9-18(23)19(24)12-17/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 384.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 31163241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).