N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide

C28H28F3N5O2 — CID 91298326

IUPACN-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3ccncn3)ccc12
InChIInChI=1S/C28H28F3N5O2/c1-35(2)14-5-15-36(3)25-11-8-20(28(29,30)31)17-24(25)34-27(37)23-7-4-6-19-16-21(9-10-22(19)23)38-26-12-13-32-18-33-26/h4,6-13,16-18H,5,14-15H2,1-3H3,(H,34,37)
InChIKeyKLOFRJUBKZAOOM-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.08
Rot. Bonds9

About N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide

N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide (PubChem CID 91298326) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
PubChem CID91298326
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC NameN-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3ccncn3)ccc12
InChIInChI=1S/C28H28F3N5O2/c1-35(2)14-5-15-36(3)25-11-8-20(28(29,30)31)17-24(25)34-27(37)23-7-4-6-19-16-21(9-10-22(19)23)38-26-12-13-32-18-33-26/h4,6-13,16-18H,5,14-15H2,1-3H3,(H,34,37)
InChIKeyKLOFRJUBKZAOOM-UHFFFAOYSA-N
XLogP6.08
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
CID 24824044
5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 70860531
N-[2-chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
CID 58396596
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide
CID 58397263
4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 59427907
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
CID 58587950
N-(4-tert-butylphenyl)-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23653203
6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 67406449
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 11713087
CID 178083953
CID 178083953
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 23653451
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 59813774

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide?
The IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide (CID 91298326) is N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide is CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3ccncn3)ccc12.
What is the InChIKey of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide?
The InChIKey is KLOFRJUBKZAOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-35(2)14-5-15-36(3)25-11-8-20(28(29,30)31)17-24(25)34-27(37)23-7-4-6-19-16-21(9-10-22(19)23)38-26-12-13-32-18-33-26/h4,6-13,16-18H,5,14-15H2,1-3H3,(H,34,37).
What are the key properties of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide?
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide is sourced from PubChem (CID 91298326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).