N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H29F3N2O6 — CID 3192605

About N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3192605) has the molecular formula C30H29F3N2O6 and a molecular weight of 570.56 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 3192605
• Molecular Formula: C30H29F3N2O6
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.20
• IUPAC Name: N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2cccc(C(F)(F)F)c2)ccc1O
• InChI: InChI=1S/C30H29F3N2O6/c1-39-25-15-18(9-11-23(25)36)27(28(37)34-21-6-2-3-7-21)35(22-8-4-5-20(17-22)30(31,32)33)29(38)19-10-12-24-26(16-19)41-14-13-40-24/h4-5,8-12,15-17,21,27,36H,2-3,6-7,13-14H2,1H3,(H,34,37)
• InChIKey: ZITOQYSUNWQIRI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3192605) is N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2cccc(C(F)(F)F)c2)ccc1O.

What is the InChIKey of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is ZITOQYSUNWQIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O6/c1-39-25-15-18(9-11-23(25)36)27(28(37)34-21-6-2-3-7-21)35(22-8-4-5-20(17-22)30(31,32)33)29(38)19-10-12-24-26(16-19)41-14-13-40-24/h4-5,8-12,15-17,21,27,36H,2-3,6-7,13-14H2,1H3,(H,34,37).

What are the key properties of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 570.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3192605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).