1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C16H22F3N3O2 — CID 49134865

IUPAC1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOc1ccc(CN(C)C(=O)NC2CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C16H22F3N3O2/c1-21(9-12-3-5-14(24-2)6-4-12)15(23)20-13-7-8-22(10-13)11-16(17,18)19/h3-6,13H,7-11H2,1-2H3,(H,20,23)
InChIKeyYHLPRJRGSADXQM-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.47
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 49134865) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID49134865
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOc1ccc(CN(C)C(=O)NC2CCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C16H22F3N3O2/c1-21(9-12-3-5-14(24-2)6-4-12)15(23)20-13-7-8-22(10-13)11-16(17,18)19/h3-6,13H,7-11H2,1-2H3,(H,20,23)
InChIKeyYHLPRJRGSADXQM-UHFFFAOYSA-N
XLogP2.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 49137205
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111289505
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111293966
1-(4-methoxyphenyl)-5-oxo-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide
CID 49059492
3-[3-(2,2-dimethylpropyl)cyclobutyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 164979958
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111299253
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915565
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 109398543
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 124731511
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915229
2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111299254

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 49134865) is 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is COc1ccc(CN(C)C(=O)NC2CCN(CC(F)(F)F)C2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is YHLPRJRGSADXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-21(9-12-3-5-14(24-2)6-4-12)15(23)20-13-7-8-22(10-13)11-16(17,18)19/h3-6,13H,7-11H2,1-2H3,(H,20,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 345.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 49134865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).