N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide

C37H40FN5O5 — CID 67041304

About N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide

N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide (PubChem CID 67041304) has the molecular formula C37H40FN5O5 and a molecular weight of 653.76 g/mol. Its IUPAC name is N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide
• PubChem CID: 67041304
• Molecular Formula: C37H40FN5O5
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.30
• IUPAC Name: N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide
• SMILES: CCOCC(=O)Nc1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c(C)c1NCc1cc(-c2ccc(F)cc2)no1
• InChI: InChI=1S/C37H40FN5O5/c1-6-47-23-34(44)41-36-35(39-20-32-19-33(42-48-32)28-11-13-29(38)14-12-28)24(2)25(3)40-37(36)43(21-26-7-15-30(45-4)16-8-26)22-27-9-17-31(46-5)18-10-27/h7-19H,6,20-23H2,1-5H3,(H,39,40)(H,41,44)
• InChIKey: QBYJFOWZLVNKIA-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 110.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide?

The IUPAC name of N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide (CID 67041304) is N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide.

What is the SMILES notation for N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide?

The canonical SMILES for N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide is CCOCC(=O)Nc1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c(C)c1NCc1cc(-c2ccc(F)cc2)no1.

What is the InChIKey of N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide?

The InChIKey is QBYJFOWZLVNKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O5/c1-6-47-23-34(44)41-36-35(39-20-32-19-33(42-48-32)28-11-13-29(38)14-12-28)24(2)25(3)40-37(36)43(21-26-7-15-30(45-4)16-8-26)22-27-9-17-31(46-5)18-10-27/h7-19H,6,20-23H2,1-5H3,(H,39,40)(H,41,44).

What are the key properties of N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide?

N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide has a molecular weight of 653.76 g/mol, XLogP of 7.30, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methylamino]-5,6-dimethyl-3-pyridinyl]-2-ethoxyacetamide is sourced from PubChem (CID 67041304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).