2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

C33H34ClN3O4 — CID 146306025

About 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (PubChem CID 146306025) has the molecular formula C33H34ClN3O4 and a molecular weight of 572.11 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
• PubChem CID: 146306025
• Molecular Formula: C33H34ClN3O4
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
• SMILES: COc1cc(Cl)c(C(=O)NC(CO)Cc2ccc(C#N)c(C)c2)cc1-c1ccc(CNC(C)c2ccc(C)cc2)o1
• InChI: InChI=1S/C33H34ClN3O4/c1-20-5-8-24(9-6-20)22(3)36-18-27-11-12-31(41-27)29-15-28(30(34)16-32(29)40-4)33(39)37-26(19-38)14-23-7-10-25(17-35)21(2)13-23/h5-13,15-16,22,26,36,38H,14,18-19H2,1-4H3,(H,37,39)
• InChIKey: RYOMMJWCNJGEHX-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 107.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (CID 146306025) is 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is COc1cc(Cl)c(C(=O)NC(CO)Cc2ccc(C#N)c(C)c2)cc1-c1ccc(CNC(C)c2ccc(C)cc2)o1.

What is the InChIKey of 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?

The InChIKey is RYOMMJWCNJGEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O4/c1-20-5-8-24(9-6-20)22(3)36-18-27-11-12-31(41-27)29-15-28(30(34)16-32(29)40-4)33(39)37-26(19-38)14-23-7-10-25(17-35)21(2)13-23/h5-13,15-16,22,26,36,38H,14,18-19H2,1-4H3,(H,37,39).

What are the key properties of 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?

2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide has a molecular weight of 572.11 g/mol, XLogP of 6.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 146306025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).