1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine

C37H51FN4O — CID 23633302

About 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine

1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine (PubChem CID 23633302) has the molecular formula C37H51FN4O and a molecular weight of 586.84 g/mol. Its IUPAC name is 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
• PubChem CID: 23633302
• Molecular Formula: C37H51FN4O
• Molecular Weight: 586.84 g/mol
• Exact Mass: 586.40
• IUPAC Name: 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
• SMILES: CC1CCCN(c2oc(C(C3CCC(C(c4ccc(F)cc4)N(C)C)CC3)N3CCCCC3)nc2Cc2ccccc2)C1
• InChI: InChI=1S/C37H51FN4O/c1-27-11-10-24-42(26-27)37-33(25-28-12-6-4-7-13-28)39-36(43-37)35(41-22-8-5-9-23-41)31-16-14-29(15-17-31)34(40(2)3)30-18-20-32(38)21-19-30/h4,6-7,12-13,18-21,27,29,31,34-35H,5,8-11,14-17,22-26H2,1-3H3
• InChIKey: KUMNPVHKVSUWEV-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.84
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?

The IUPAC name of 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine (CID 23633302) is 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?

The canonical SMILES for 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine is CC1CCCN(c2oc(C(C3CCC(C(c4ccc(F)cc4)N(C)C)CC3)N3CCCCC3)nc2Cc2ccccc2)C1.

What is the InChIKey of 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?

The InChIKey is KUMNPVHKVSUWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN4O/c1-27-11-10-24-42(26-27)37-33(25-28-12-6-4-7-13-28)39-36(43-37)35(41-22-8-5-9-23-41)31-16-14-29(15-17-31)34(40(2)3)30-18-20-32(38)21-19-30/h4,6-7,12-13,18-21,27,29,31,34-35H,5,8-11,14-17,22-26H2,1-3H3.

What are the key properties of 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine?

1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine has a molecular weight of 586.84 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 23633302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).