1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea

C18H20F3N3O4 — CID 47041277

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea
SMILESCOc1ccc(CN(C)C(=O)Nc2ccc(OCC(F)(F)F)nc2)cc1OC
InChIInChI=1S/C18H20F3N3O4/c1-24(10-12-4-6-14(26-2)15(8-12)27-3)17(25)23-13-5-7-16(22-9-13)28-11-18(19,20)21/h4-9H,10-11H2,1-3H3,(H,23,25)
InChIKeyJYAFYRXWXZUEGF-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.70
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea (PubChem CID 47041277) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea
PubChem CID47041277
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea
SMILESCOc1ccc(CN(C)C(=O)Nc2ccc(OCC(F)(F)F)nc2)cc1OC
InChIInChI=1S/C18H20F3N3O4/c1-24(10-12-4-6-14(26-2)15(8-12)27-3)17(25)23-13-5-7-16(22-9-13)28-11-18(19,20)21/h4-9H,10-11H2,1-3H3,(H,23,25)
InChIKeyJYAFYRXWXZUEGF-UHFFFAOYSA-N
XLogP3.70
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea with MolForge

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Related Compounds

2-methoxy-5-[[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]methyl]phenol
CID 78885021
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
1-(3-methoxy-4-methylphenyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]cyclopropane-1-carboxamide
CID 71880891
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 87044605
ethyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 61067882
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
4-ethyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 136520401
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 55712222
3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 112825805
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46446596
3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea
CID 112825655

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea (CID 47041277) is 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea is COc1ccc(CN(C)C(=O)Nc2ccc(OCC(F)(F)F)nc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea?
The InChIKey is JYAFYRXWXZUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-24(10-12-4-6-14(26-2)15(8-12)27-3)17(25)23-13-5-7-16(22-9-13)28-11-18(19,20)21/h4-9H,10-11H2,1-3H3,(H,23,25).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea has a molecular weight of 399.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea is sourced from PubChem (CID 47041277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).