(2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

C28H23F3N6O3 — CID 58832608

About (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832608) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
• PubChem CID: 58832608
• Molecular Formula: C28H23F3N6O3
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.18
• IUPAC Name: (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
• SMILES: C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Oc3ccccc3)o2)c1
• InChI: InChI=1S/C28H23F3N6O3/c1-17(32)25(38)33-16-18-8-7-9-19(14-18)37-22(15-24(36-37)28(29,30)31)27-35-34-26(40-27)21-12-5-6-13-23(21)39-20-10-3-2-4-11-20/h2-15,17H,16,32H2,1H3,(H,33,38)/t17-/m0/s1
• InChIKey: SKMIKHZQIMPWQX-KRWDZBQOSA-N
• XLogP: 5.36
• TPSA: 121.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832608) is (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Oc3ccccc3)o2)c1.

What is the InChIKey of (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?

The InChIKey is SKMIKHZQIMPWQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c1-17(32)25(38)33-16-18-8-7-9-19(14-18)37-22(15-24(36-37)28(29,30)31)27-35-34-26(40-27)21-12-5-6-13-23(21)39-20-10-3-2-4-11-20/h2-15,17H,16,32H2,1H3,(H,33,38)/t17-/m0/s1.

What are the key properties of (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?

(2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 548.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).