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

C39H41N5O3 — CID 51346897

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 51346897) has the molecular formula C39H41N5O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-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-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
• PubChem CID: 51346897
• Molecular Formula: C39H41N5O3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.32
• IUPAC Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
• SMILES: Cc1ccc(OC(C)C)c(-c2ccc(N3CCC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)CC3)nc2)c1
• InChI: InChI=1S/C39H41N5O3/c1-24(2)32-19-28(21-40)20-34-37(32)47-39(43-34)30-9-7-29(8-10-30)38(45)42-22-27-14-16-44(17-15-27)36-13-11-31(23-41-36)33-18-26(5)6-12-35(33)46-25(3)4/h6-13,18-20,23-25,27H,14-17,22H2,1-5H3,(H,42,45)
• InChIKey: RFVZHLFBZOOMGX-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	8.29
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-(5-methyl-2-propan-2-yloxyphenyl)-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-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 51346897) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-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-(5-methyl-2-propan-2-yloxyphenyl)-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-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is Cc1ccc(OC(C)C)c(-c2ccc(N3CCC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)CC3)nc2)c1.

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

The InChIKey is RFVZHLFBZOOMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O3/c1-24(2)32-19-28(21-40)20-34-37(32)47-39(43-34)30-9-7-29(8-10-30)38(45)42-22-27-14-16-44(17-15-27)36-13-11-31(23-41-36)33-18-26(5)6-12-35(33)46-25(3)4/h6-13,18-20,23-25,27H,14-17,22H2,1-5H3,(H,42,45).

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 627.79 g/mol, XLogP of 8.29, 9 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-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 51346897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).