N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C33H35F3N2O5 — CID 155214141

About N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214141) has the molecular formula C33H35F3N2O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
• PubChem CID: 155214141
• Molecular Formula: C33H35F3N2O5
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.25
• IUPAC Name: N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
• SMILES: COc1ccc(CN(CCO)CC[C@@H](C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1
• InChI: InChI=1S/C33H35F3N2O5/c1-22(15-16-38(17-18-39)21-25-7-11-28(41-2)20-31(25)42-3)37-32(40)24-8-14-29-23(19-24)5-4-6-30(29)43-27-12-9-26(10-13-27)33(34,35)36/h4-14,19-20,22,39H,15-18,21H2,1-3H3,(H,37,40)/t22-/m1/s1
• InChIKey: XEEUDCAWHPALCC-JOCHJYFZSA-N
• XLogP: 6.67
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The IUPAC name of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214141) is N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The canonical SMILES for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is COc1ccc(CN(CCO)CC[C@@H](C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1.

What is the InChIKey of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

The InChIKey is XEEUDCAWHPALCC-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H35F3N2O5/c1-22(15-16-38(17-18-39)21-25-7-11-28(41-2)20-31(25)42-3)37-32(40)24-8-14-29-23(19-24)5-4-6-30(29)43-27-12-9-26(10-13-27)33(34,35)36/h4-14,19-20,22,39H,15-18,21H2,1-3H3,(H,37,40)/t22-/m1/s1.

What are the key properties of N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?

N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 596.65 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).