N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide

C32H39FN4O2 — CID 58018625

About N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide

N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide (PubChem CID 58018625) has the molecular formula C32H39FN4O2 and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide
• PubChem CID: 58018625
• Molecular Formula: C32H39FN4O2
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.31
• IUPAC Name: N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide
• SMILES: CN(C)Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(CC4=CCCC=C4)CC3)noc12
• InChI: InChI=1S/C32H39FN4O2/c1-36(2)22-29-26(20-34-32(38)25-9-12-27(33)13-10-25)11-14-28-30(35-39-31(28)29)15-8-23-16-18-37(19-17-23)21-24-6-4-3-5-7-24/h4,6-7,9-14,23H,3,5,8,15-22H2,1-2H3,(H,34,38)
• InChIKey: ZYUIYZNUZSSRCB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide?

The IUPAC name of N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide (CID 58018625) is N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide.

What is the SMILES notation for N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide?

The canonical SMILES for N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide is CN(C)Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(CC4=CCCC=C4)CC3)noc12.

What is the InChIKey of N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide?

The InChIKey is ZYUIYZNUZSSRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O2/c1-36(2)22-29-26(20-34-32(38)25-9-12-27(33)13-10-25)11-14-28-30(35-39-31(28)29)15-8-23-16-18-37(19-17-23)21-24-6-4-3-5-7-24/h4,6-7,9-14,23H,3,5,8,15-22H2,1-2H3,(H,34,38).

What are the key properties of N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide?

N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide has a molecular weight of 530.69 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 58018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).