N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide

C32H36FN3O6 — CID 1142293

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (PubChem CID 1142293) has the molecular formula C32H36FN3O6 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
• PubChem CID: 1142293
• Molecular Formula: C32H36FN3O6
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.26
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1
• InChI: InChI=1S/C32H36FN3O6/c33-24-9-7-23(8-10-24)30(31(37)34-25-4-2-1-3-5-25)36(19-22-6-12-27-29(18-22)41-21-40-27)32(38)28-13-11-26(42-28)20-35-14-16-39-17-15-35/h6-13,18,25,30H,1-5,14-17,19-21H2,(H,34,37)/t30-/m1/s1
• InChIKey: HWCJQGVNKLIJRX-SSEXGKCCSA-N
• XLogP: 4.81
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (CID 1142293) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?

The InChIKey is HWCJQGVNKLIJRX-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36FN3O6/c33-24-9-7-23(8-10-24)30(31(37)34-25-4-2-1-3-5-25)36(19-22-6-12-27-29(18-22)41-21-40-27)32(38)28-13-11-26(42-28)20-35-14-16-39-17-15-35/h6-13,18,25,30H,1-5,14-17,19-21H2,(H,34,37)/t30-/m1/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 1142293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).