N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C31H28F4N2O4 — CID 3575030

About N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 3575030) has the molecular formula C31H28F4N2O4 and a molecular weight of 568.57 g/mol. Its IUPAC name is N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 3575030
• Molecular Formula: C31H28F4N2O4
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.20
• IUPAC Name: N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H28F4N2O4/c1-2-3-15-36(30(40)22-7-6-8-24(16-22)31(33,34)35)19-28(38)37(17-21-11-13-25(32)14-12-21)18-23-20-41-27-10-5-4-9-26(27)29(23)39/h4-14,16,20H,2-3,15,17-19H2,1H3
• InChIKey: QQVPHDCOOAWILV-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 3575030) is N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is QQVPHDCOOAWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N2O4/c1-2-3-15-36(30(40)22-7-6-8-24(16-22)31(33,34)35)19-28(38)37(17-21-11-13-25(32)14-12-21)18-23-20-41-27-10-5-4-9-26(27)29(23)39/h4-14,16,20H,2-3,15,17-19H2,1H3.

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

N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 568.57 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3575030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).