N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C33H31ClF3N3O6 — CID 3433814

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 3433814) has the molecular formula C33H31ClF3N3O6 and a molecular weight of 658.07 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 3433814
• Molecular Formula: C33H31ClF3N3O6
• Molecular Weight: 658.07 g/mol
• Exact Mass: 657.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: CC(C)CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H31ClF3N3O6/c1-20(2)10-11-39(32(43)38-25-5-3-4-23(13-25)33(35,36)37)17-30(41)40(15-21-6-8-28-29(12-21)46-19-45-28)16-22-18-44-27-9-7-24(34)14-26(27)31(22)42/h3-9,12-14,18,20H,10-11,15-17,19H2,1-2H3,(H,38,43)
• InChIKey: MAPXUXANQUVXGY-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.07
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 3433814) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is CC(C)CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The InChIKey is MAPXUXANQUVXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N3O6/c1-20(2)10-11-39(32(43)38-25-5-3-4-23(13-25)33(35,36)37)17-30(41)40(15-21-6-8-28-29(12-21)46-19-45-28)16-22-18-44-27-9-7-24(34)14-26(27)31(22)42/h3-9,12-14,18,20H,10-11,15-17,19H2,1-2H3,(H,38,43).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 658.07 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 3433814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).