trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid

C28H27F3N4O5 — CID 66738756

About trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 66738756) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
• PubChem CID: 66738756
• Molecular Formula: C28H27F3N4O5
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.19
• IUPAC Name: trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(Nc1ccc(NC2CCN(C(=O)[C@H]3CCC[C@@H]3C(=O)O)C2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
• InChI: InChI=1S/C28H27F3N4O5/c29-28(30,31)23-22(34-25(40-23)16-5-2-1-3-6-16)24(36)33-18-11-9-17(10-12-18)32-19-13-14-35(15-19)26(37)20-7-4-8-21(20)27(38)39/h1-3,5-6,9-12,19-21,32H,4,7-8,13-15H2,(H,33,36)(H,38,39)/t19?,20-,21-/m0/s1
• InChIKey: IZJKISRYAVSLTQ-AKQSQHNNSA-N
• XLogP: 5.13
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 66738756) is trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid is O=C(Nc1ccc(NC2CCN(C(=O)[C@H]3CCC[C@@H]3C(=O)O)C2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F.

What is the InChIKey of trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?

The InChIKey is IZJKISRYAVSLTQ-AKQSQHNNSA-N. The full InChI is InChI=1S/C28H27F3N4O5/c29-28(30,31)23-22(34-25(40-23)16-5-2-1-3-6-16)24(36)33-18-11-9-17(10-12-18)32-19-13-14-35(15-19)26(37)20-7-4-8-21(20)27(38)39/h1-3,5-6,9-12,19-21,32H,4,7-8,13-15H2,(H,33,36)(H,38,39)/t19?,20-,21-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?

trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 556.54 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66738756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).