4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide

C30H26F3N5O2 — CID 25172282

About 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide

4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 25172282) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
• PubChem CID: 25172282
• Molecular Formula: C30H26F3N5O2
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.20
• IUPAC Name: 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
• SMILES: C=C(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
• InChI: InChI=1S/C30H26F3N5O2/c1-18(2)24-13-20(15-34)14-25-27(24)40-29(37-25)22-5-3-21(4-6-22)28(39)36-16-19-9-11-38(12-10-19)26-8-7-23(17-35-26)30(31,32)33/h3-8,13-14,17,19H,1,9-12,16H2,2H3,(H,36,39)
• InChIKey: FGVBSXDDFLDJCT-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 95.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?

The IUPAC name of 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 25172282) is 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

What is the SMILES notation for 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?

The canonical SMILES for 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is C=C(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.

What is the InChIKey of 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?

The InChIKey is FGVBSXDDFLDJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-18(2)24-13-20(15-34)14-25-27(24)40-29(37-25)22-5-3-21(4-6-22)28(39)36-16-19-9-11-38(12-10-19)26-8-7-23(17-35-26)30(31,32)33/h3-8,13-14,17,19H,1,9-12,16H2,2H3,(H,36,39).

What are the key properties of 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?

4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 545.57 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25172282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).