1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C31H35F3N4O5 — CID 143938679

About 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 143938679) has the molecular formula C31H35F3N4O5 and a molecular weight of 600.64 g/mol. Its IUPAC name is 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 143938679
• Molecular Formula: C31H35F3N4O5
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.26
• IUPAC Name: 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1ccc(N2CCCN(C(=O)CC3(C(=O)O)CCCCC3)CC2)cc1)c1nc(C2=CCCC=C2)oc1C(F)(F)F
• InChI: InChI=1S/C31H35F3N4O5/c32-31(33,34)26-25(36-28(43-26)21-8-3-1-4-9-21)27(40)35-22-10-12-23(13-11-22)37-16-7-17-38(19-18-37)24(39)20-30(29(41)42)14-5-2-6-15-30/h3,8-13H,1-2,4-7,14-20H2,(H,35,40)(H,41,42)
• InChIKey: OEVYURBMHDFBAC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 143938679) is 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(N2CCCN(C(=O)CC3(C(=O)O)CCCCC3)CC2)cc1)c1nc(C2=CCCC=C2)oc1C(F)(F)F.

What is the InChIKey of 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The InChIKey is OEVYURBMHDFBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O5/c32-31(33,34)26-25(36-28(43-26)21-8-3-1-4-9-21)27(40)35-22-10-12-23(13-11-22)37-16-7-17-38(19-18-37)24(39)20-30(29(41)42)14-5-2-6-15-30/h3,8-13H,1-2,4-7,14-20H2,(H,35,40)(H,41,42).

What are the key properties of 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 600.64 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[2-cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143938679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).