N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide

C20H16Cl2F2N2O2 — CID 30171895

About N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide

N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 30171895) has the molecular formula C20H16Cl2F2N2O2 and a molecular weight of 425.26 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide
• PubChem CID: 30171895
• Molecular Formula: C20H16Cl2F2N2O2
• Molecular Weight: 425.26 g/mol
• Exact Mass: 424.06
• IUPAC Name: N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide
• SMILES: C[C@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H16Cl2F2N2O2/c1-11(12-5-6-13(21)14(22)9-12)26-18(27)7-8-19-25-10-17(28-19)20-15(23)3-2-4-16(20)24/h2-6,9-11H,7-8H2,1H3,(H,26,27)/t11-/m0/s1
• InChIKey: CCZYSAOLQOJNBA-NSHDSACASA-N
• XLogP: 5.74
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.26
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide?

The IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide (CID 30171895) is N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide.

What is the SMILES notation for N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide?

The canonical SMILES for N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide is C[C@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide?

The InChIKey is CCZYSAOLQOJNBA-NSHDSACASA-N. The full InChI is InChI=1S/C20H16Cl2F2N2O2/c1-11(12-5-6-13(21)14(22)9-12)26-18(27)7-8-19-25-10-17(28-19)20-15(23)3-2-4-16(20)24/h2-6,9-11H,7-8H2,1H3,(H,26,27)/t11-/m0/s1.

What are the key properties of N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide?

N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 425.26 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 30171895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).