4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide

C29H27F3N6O3 — CID 68785638

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide (PubChem CID 68785638) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide
• PubChem CID: 68785638
• Molecular Formula: C29H27F3N6O3
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.21
• IUPAC Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide
• SMILES: CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@@H]4CCN(c5nccc(C(F)(F)F)n5)CCO4)cc3)oc12
• InChI: InChI=1S/C29H27F3N6O3/c1-17(2)22-13-18(15-33)14-23-25(22)41-27(36-23)20-5-3-19(4-6-20)26(39)35-16-21-8-10-38(11-12-40-21)28-34-9-7-24(37-28)29(30,31)32/h3-7,9,13-14,17,21H,8,10-12,16H2,1-2H3,(H,35,39)/t21-/m0/s1
• InChIKey: GBEWUCNIOZNBLQ-NRFANRHFSA-N
• XLogP: 5.32
• TPSA: 117.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide?

The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide (CID 68785638) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide.

What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide?

The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@@H]4CCN(c5nccc(C(F)(F)F)n5)CCO4)cc3)oc12.

What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide?

The InChIKey is GBEWUCNIOZNBLQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-17(2)22-13-18(15-33)14-23-25(22)41-27(36-23)20-5-3-19(4-6-20)26(39)35-16-21-8-10-38(11-12-40-21)28-34-9-7-24(37-28)29(30,31)32/h3-7,9,13-14,17,21H,8,10-12,16H2,1-2H3,(H,35,39)/t21-/m0/s1.

What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide?

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide has a molecular weight of 564.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide is sourced from PubChem (CID 68785638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).