N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide

C34H38FN3O3 — CID 42664325

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide (PubChem CID 42664325) has the molecular formula C34H38FN3O3 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide
• PubChem CID: 42664325
• Molecular Formula: C34H38FN3O3
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.29
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide
• SMILES: COc1cccc(Cn2cccc2CN(Cc2ccccc2)C(=O)CN(CCC(C)C)C(=O)c2ccccc2F)c1
• InChI: InChI=1S/C34H38FN3O3/c1-26(2)18-20-37(34(40)31-16-7-8-17-32(31)35)25-33(39)38(22-27-11-5-4-6-12-27)24-29-14-10-19-36(29)23-28-13-9-15-30(21-28)41-3/h4-17,19,21,26H,18,20,22-25H2,1-3H3
• InChIKey: IBNWFLCSYVAMJO-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide (CID 42664325) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide is COc1cccc(Cn2cccc2CN(Cc2ccccc2)C(=O)CN(CCC(C)C)C(=O)c2ccccc2F)c1.

What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide?

The InChIKey is IBNWFLCSYVAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O3/c1-26(2)18-20-37(34(40)31-16-7-8-17-32(31)35)25-33(39)38(22-27-11-5-4-6-12-27)24-29-14-10-19-36(29)23-28-13-9-15-30(21-28)41-3/h4-17,19,21,26H,18,20,22-25H2,1-3H3.

What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide?

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide has a molecular weight of 555.69 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42664325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).