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

C43H38F3N5O3 — CID 53323706

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 53323706) has the molecular formula C43H38F3N5O3 and a molecular weight of 729.80 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide
• PubChem CID: 53323706
• Molecular Formula: C43H38F3N5O3
• Molecular Weight: 729.80 g/mol
• Exact Mass: 729.29
• IUPAC Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide
• SMILES: CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6cc(C(F)(F)F)ccc6OCc6ccccc6)cn5)CC4)cc3)oc12
• InChI: InChI=1S/C43H38F3N5O3/c1-27(2)35-20-30(23-47)21-37-40(35)54-42(50-37)32-10-8-31(9-11-32)41(52)49-24-28-16-18-51(19-17-28)39-15-12-33(25-48-39)36-22-34(43(44,45)46)13-14-38(36)53-26-29-6-4-3-5-7-29/h3-15,20-22,25,27-28H,16-19,24,26H2,1-2H3,(H,49,52)
• InChIKey: UGYWZKWMWSZQMD-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.80
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 53323706) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

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

The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6cc(C(F)(F)F)ccc6OCc6ccccc6)cn5)CC4)cc3)oc12.

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

The InChIKey is UGYWZKWMWSZQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F3N5O3/c1-27(2)35-20-30(23-47)21-37-40(35)54-42(50-37)32-10-8-31(9-11-32)41(52)49-24-28-16-18-51(19-17-28)39-15-12-33(25-48-39)36-22-34(43(44,45)46)13-14-38(36)53-26-29-6-4-3-5-7-29/h3-15,20-22,25,27-28H,16-19,24,26H2,1-2H3,(H,49,52).

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 729.80 g/mol, XLogP of 9.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[1-[5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 53323706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).