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

C33H35F3N2O5 — CID 155214142

IUPACN-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCOc1ccc(CN(CCO)CCC(C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1
InChIInChI=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)
InChIKeyXEEUDCAWHPALCC-UHFFFAOYSA-N
MW596.65 g/mol
LogP6.67
Rot. Bonds13

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

N-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214142) has the molecular formula C33H35F3N2O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155214142
Molecular FormulaC33H35F3N2O5
Molecular Weight596.65 g/mol
Exact Mass596.25
IUPAC NameN-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCOc1ccc(CN(CCO)CCC(C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1
InChIInChI=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)
InChIKeyXEEUDCAWHPALCC-UHFFFAOYSA-N
XLogP6.67
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214142) is N-[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-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is COc1ccc(CN(CCO)CCC(C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1.
What is the InChIKey of N-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is XEEUDCAWHPALCC-UHFFFAOYSA-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).
What are the key properties of N-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[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-[4-[(2,4-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).