1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid

C30H32F3N5O5 — CID 59185679

About 1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid

1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 59185679) has the molecular formula C30H32F3N5O5 and a molecular weight of 599.61 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 59185679
• Molecular Formula: C30H32F3N5O5
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.24
• IUPAC Name: 1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1ccc(N2CCCN(C(=O)CC3(C(=O)O)CCCCC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
• InChI: InChI=1S/C30H32F3N5O5/c31-30(32,33)25-24(36-27(43-25)20-8-3-1-4-9-20)26(40)35-21-10-11-22(34-19-21)37-14-7-15-38(17-16-37)23(39)18-29(28(41)42)12-5-2-6-13-29/h1,3-4,8-11,19H,2,5-7,12-18H2,(H,35,40)(H,41,42)
• InChIKey: OGDDUYDQSPDAOR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid (CID 59185679) is 1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(N2CCCN(C(=O)CC3(C(=O)O)CCCCC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.

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

The InChIKey is OGDDUYDQSPDAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O5/c31-30(32,33)25-24(36-27(43-25)20-8-3-1-4-9-20)26(40)35-21-10-11-22(34-19-21)37-14-7-15-38(17-16-37)23(39)18-29(28(41)42)12-5-2-6-13-29/h1,3-4,8-11,19H,2,5-7,12-18H2,(H,35,40)(H,41,42).

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

1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 599.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59185679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).