1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine

C40H49F2N5O — CID 67396690

About 1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine

1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine (PubChem CID 67396690) has the molecular formula C40H49F2N5O and a molecular weight of 653.86 g/mol. Its IUPAC name is 1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine
• PubChem CID: 67396690
• Molecular Formula: C40H49F2N5O
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.39
• IUPAC Name: 1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine
• SMILES: CN(C)C(c1cccc(F)c1)C1CCC(C(c2nc(Cc3ccccc3)c(N3CCCC3)o2)N2CCN(c3ccc(F)cc3)CC2)CC1
• InChI: InChI=1S/C40H49F2N5O/c1-44(2)37(32-11-8-12-34(42)28-32)30-13-15-31(16-14-30)38(46-25-23-45(24-26-46)35-19-17-33(41)18-20-35)39-43-36(27-29-9-4-3-5-10-29)40(48-39)47-21-6-7-22-47/h3-5,8-12,17-20,28,30-31,37-38H,6-7,13-16,21-27H2,1-2H3
• InChIKey: AGQPXDWOTZLVDP-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 38.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine (CID 67396690) is 1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine.

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

The canonical SMILES for 1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine is CN(C)C(c1cccc(F)c1)C1CCC(C(c2nc(Cc3ccccc3)c(N3CCCC3)o2)N2CCN(c3ccc(F)cc3)CC2)CC1.

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

The InChIKey is AGQPXDWOTZLVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F2N5O/c1-44(2)37(32-11-8-12-34(42)28-32)30-13-15-31(16-14-30)38(46-25-23-45(24-26-46)35-19-17-33(41)18-20-35)39-43-36(27-29-9-4-3-5-10-29)40(48-39)47-21-6-7-22-47/h3-5,8-12,17-20,28,30-31,37-38H,6-7,13-16,21-27H2,1-2H3.

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

1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine has a molecular weight of 653.86 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-benzyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 67396690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).