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

C15H19F4N3O — CID 51084193

IUPAC1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCc1cccc(F)c1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H19F4N3O/c16-13-3-1-2-11(6-13)7-20-14(23)21-8-12-4-5-22(9-12)10-15(17,18)19/h1-3,6,12H,4-5,7-10H2,(H2,20,21,23)
InChIKeyVSJIIXIFNVRWID-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.51
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 51084193) has the molecular formula C15H19F4N3O and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID51084193
Molecular FormulaC15H19F4N3O
Molecular Weight333.33 g/mol
Exact Mass333.15
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCc1cccc(F)c1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H19F4N3O/c16-13-3-1-2-11(6-13)7-20-14(23)21-8-12-4-5-22(9-12)10-15(17,18)19/h1-3,6,12H,4-5,7-10H2,(H2,20,21,23)
InChIKeyVSJIIXIFNVRWID-UHFFFAOYSA-N
XLogP2.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-fluorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111877926
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51117985
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875912
N-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966
1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 112837815
2-(3-fluorophenyl)-N-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 95302178
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003
2-amino-3-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854666
1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084678
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109476300

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 51084193) is 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is O=C(NCc1cccc(F)c1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is VSJIIXIFNVRWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3O/c16-13-3-1-2-11(6-13)7-20-14(23)21-8-12-4-5-22(9-12)10-15(17,18)19/h1-3,6,12H,4-5,7-10H2,(H2,20,21,23).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 333.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 51084193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).