N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide

C29H35FN2O4 — CID 5145849

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide (PubChem CID 5145849) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide
• PubChem CID: 5145849
• Molecular Formula: C29H35FN2O4
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.26
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide
• SMILES: CCCCC(=O)N(CCC(C)C)CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
• InChI: InChI=1S/C29H35FN2O4/c1-4-5-10-27(33)31(16-15-21(2)3)19-28(34)32(17-22-11-13-24(30)14-12-22)18-23-20-36-26-9-7-6-8-25(26)29(23)35/h6-9,11-14,20-21H,4-5,10,15-19H2,1-3H3
• InChIKey: RFFXPJLAEZEOQS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide (CID 5145849) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide is CCCCC(=O)N(CCC(C)C)CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide?

The InChIKey is RFFXPJLAEZEOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-4-5-10-27(33)31(16-15-21(2)3)19-28(34)32(17-22-11-13-24(30)14-12-22)18-23-20-36-26-9-7-6-8-25(26)29(23)35/h6-9,11-14,20-21H,4-5,10,15-19H2,1-3H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide?

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide has a molecular weight of 494.61 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide is sourced from PubChem (CID 5145849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).