2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide

C31H40FN5O2 — CID 143876173

About 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide (PubChem CID 143876173) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide
• PubChem CID: 143876173
• Molecular Formula: C31H40FN5O2
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.32
• IUPAC Name: 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide
• SMILES: CC1=C(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)CC(c2ccc(F)cc2)C=C1
• InChI: InChI=1S/C31H40FN5O2/c1-22(2)33-15-16-34-30(38)20-36(21-31(39)35(4)37-18-26-7-5-6-8-27(26)19-37)29-17-25(10-9-23(29)3)24-11-13-28(32)14-12-24/h5-14,22,25,33H,15-21H2,1-4H3,(H,34,38)
• InChIKey: XJGRMPDHZWMNBA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide?

The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide (CID 143876173) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide.

What is the SMILES notation for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide?

The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide is CC1=C(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)CC(c2ccc(F)cc2)C=C1.

What is the InChIKey of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide?

The InChIKey is XJGRMPDHZWMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-22(2)33-15-16-34-30(38)20-36(21-31(39)35(4)37-18-26-7-5-6-8-27(26)19-37)29-17-25(10-9-23(29)3)24-11-13-28(32)14-12-24/h5-14,22,25,33H,15-21H2,1-4H3,(H,34,38).

What are the key properties of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide?

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide has a molecular weight of 533.69 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[5-(4-fluorophenyl)-2-methylcyclohexa-1,3-dien-1-yl]amino]-N-[2-(propan-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 143876173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).