1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C24H24F3N3O4 — CID 55793737

IUPAC1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCOc1cccc(Oc2ccc(CNC(=O)NCc3ccc(COCC(F)(F)F)cc3)cn2)c1
InChIInChI=1S/C24H24F3N3O4/c1-32-20-3-2-4-21(11-20)34-22-10-9-19(13-28-22)14-30-23(31)29-12-17-5-7-18(8-6-17)15-33-16-24(25,26)27/h2-11,13H,12,14-16H2,1H3,(H2,29,30,31)
InChIKeyXHNYEXYIMRQRRW-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.96
Rot. Bonds10

About 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 55793737) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID55793737
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCOc1cccc(Oc2ccc(CNC(=O)NCc3ccc(COCC(F)(F)F)cc3)cn2)c1
InChIInChI=1S/C24H24F3N3O4/c1-32-20-3-2-4-21(11-20)34-22-10-9-19(13-28-22)14-30-23(31)29-12-17-5-7-18(8-6-17)15-33-16-24(25,26)27/h2-11,13H,12,14-16H2,1H3,(H2,29,30,31)
InChIKeyXHNYEXYIMRQRRW-UHFFFAOYSA-N
XLogP4.96
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea
CID 94055158
2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide;dihydrochloride
CID 119847596
1-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119847608
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2,3-dimethylguanidine
CID 110916201
5-chloro-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55800565
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-(methylsulfanylmethyl)benzamide
CID 55800754
(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
CID 119847644
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111250865
4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 55858376
3-(3,5-dimethoxyphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 18291272
N-[4-[[6-(3-methoxyphenoxy)-3-pyridinyl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 55857997

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 55793737) is 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is COc1cccc(Oc2ccc(CNC(=O)NCc3ccc(COCC(F)(F)F)cc3)cn2)c1.
What is the InChIKey of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is XHNYEXYIMRQRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-32-20-3-2-4-21(11-20)34-22-10-9-19(13-28-22)14-30-23(31)29-12-17-5-7-18(8-6-17)15-33-16-24(25,26)27/h2-11,13H,12,14-16H2,1H3,(H2,29,30,31).
What are the key properties of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 475.47 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 55793737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).