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

C31H27F3N4O2 — CID 25153005

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide (PubChem CID 25153005) has the molecular formula C31H27F3N4O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide
• PubChem CID: 25153005
• Molecular Formula: C31H27F3N4O2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.21
• IUPAC Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide
• SMILES: CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CC=C(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
• InChI: InChI=1S/C31H27F3N4O2/c1-18(2)25-13-20(15-35)14-27-28(25)40-30(38-27)23-9-7-22(8-10-23)29(39)37-16-19-3-5-21(6-4-19)26-12-11-24(17-36-26)31(32,33)34/h5,7-14,17-19H,3-4,6,16H2,1-2H3,(H,37,39)
• InChIKey: AXFZVKIARYHERI-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide (CID 25153005) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide.

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

The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CC=C(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.

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

The InChIKey is AXFZVKIARYHERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O2/c1-18(2)25-13-20(15-35)14-27-28(25)40-30(38-27)23-9-7-22(8-10-23)29(39)37-16-19-3-5-21(6-4-19)26-12-11-24(17-36-26)31(32,33)34/h5,7-14,17-19H,3-4,6,16H2,1-2H3,(H,37,39).

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide has a molecular weight of 544.58 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[[4-[5-(trifluoromethyl)-2-pyridinyl]cyclohex-3-en-1-yl]methyl]benzamide is sourced from PubChem (CID 25153005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).