N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

C30H31F6N3O4 — CID 5016753

About N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 5016753) has the molecular formula C30H31F6N3O4 and a molecular weight of 611.58 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 5016753
• Molecular Formula: C30H31F6N3O4
• Molecular Weight: 611.58 g/mol
• Exact Mass: 611.22
• IUPAC Name: N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C30H31F6N3O4/c1-21-7-8-26(43-21)19-39(18-22-5-3-2-4-6-22)27(40)20-38(10-9-37-11-13-42-14-12-37)28(41)23-15-24(29(31,32)33)17-25(16-23)30(34,35)36/h2-8,15-17H,9-14,18-20H2,1H3
• InChIKey: BIRJXDNWKHRKFC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 66.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (CID 5016753) is N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.

What is the InChIKey of N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is BIRJXDNWKHRKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O4/c1-21-7-8-26(43-21)19-39(18-22-5-3-2-4-6-22)27(40)20-38(10-9-37-11-13-42-14-12-37)28(41)23-15-24(29(31,32)33)17-25(16-23)30(34,35)36/h2-8,15-17H,9-14,18-20H2,1H3.

What are the key properties of N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 611.58 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 5016753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).