N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C31H29FN4O5 — CID 98418798

About N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 98418798) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98418798
• Molecular Formula: C31H29FN4O5
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.21
• IUPAC Name: N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)OCO3)cc1F
• InChI: InChI=1S/C31H29FN4O5/c1-20-9-11-23(15-25(20)32)36-17-26(21-6-3-2-4-7-21)33-31(36)34-29(37)18-35(16-24-8-5-13-39-24)30(38)22-10-12-27-28(14-22)41-19-40-27/h2-4,6-7,9-12,14-15,17,24H,5,8,13,16,18-19H2,1H3,(H,33,34,37)/t24-/m1/s1
• InChIKey: GSIHUWKXDUQPAQ-XMMPIXPASA-N
• XLogP: 4.98
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 98418798) is N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)OCO3)cc1F.

What is the InChIKey of N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is GSIHUWKXDUQPAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-20-9-11-23(15-25(20)32)36-17-26(21-6-3-2-4-7-21)33-31(36)34-29(37)18-35(16-24-8-5-13-39-24)30(38)22-10-12-27-28(14-22)41-19-40-27/h2-4,6-7,9-12,14-15,17,24H,5,8,13,16,18-19H2,1H3,(H,33,34,37)/t24-/m1/s1.

What are the key properties of N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98418798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).