5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide

C28H27ClF2N2O3 — CID 21085962

About 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide

5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 21085962) has the molecular formula C28H27ClF2N2O3 and a molecular weight of 512.98 g/mol. Its IUPAC name is 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 21085962
• Molecular Formula: C28H27ClF2N2O3
• Molecular Weight: 512.98 g/mol
• Exact Mass: 512.17
• IUPAC Name: 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc3cc(Cl)ccc3o2)c1
• InChI: InChI=1S/C28H27ClF2N2O3/c1-2-17-4-3-5-18(8-17)15-32-16-25(34)24(11-19-9-22(30)14-23(31)10-19)33-28(35)27-13-20-12-21(29)6-7-26(20)36-27/h3-10,12-14,24-25,32,34H,2,11,15-16H2,1H3,(H,33,35)
• InChIKey: IURGKDNXARXREL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 74.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide (CID 21085962) is 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc3cc(Cl)ccc3o2)c1.

What is the InChIKey of 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is IURGKDNXARXREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N2O3/c1-2-17-4-3-5-18(8-17)15-32-16-25(34)24(11-19-9-22(30)14-23(31)10-19)33-28(35)27-13-20-12-21(29)6-7-26(20)36-27/h3-10,12-14,24-25,32,34H,2,11,15-16H2,1H3,(H,33,35).

What are the key properties of 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide?

5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 512.98 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21085962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).