N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide

C27H28ClFN2O6 — CID 3196797

About N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide

N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 3196797) has the molecular formula C27H28ClFN2O6 and a molecular weight of 530.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
• PubChem CID: 3196797
• Molecular Formula: C27H28ClFN2O6
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.16
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
• SMILES: COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H28ClFN2O6/c1-34-22-13-16(14-23(35-2)25(22)36-3)24(26(32)30-17-7-4-5-8-17)31(27(33)21-9-6-12-37-21)18-10-11-20(29)19(28)15-18/h6,9-15,17,24H,4-5,7-8H2,1-3H3,(H,30,32)
• InChIKey: XRVIIJSLCLAKFJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide (CID 3196797) is N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide is COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc(OC)c1OC.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?

The InChIKey is XRVIIJSLCLAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O6/c1-34-22-13-16(14-23(35-2)25(22)36-3)24(26(32)30-17-7-4-5-8-17)31(27(33)21-9-6-12-37-21)18-10-11-20(29)19(28)15-18/h6,9-15,17,24H,4-5,7-8H2,1-3H3,(H,30,32).

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?

N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 530.98 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3196797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).