1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea

C17H17F4N3O2 — CID 35671432

IUPAC1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESCN(Cc1cccc(F)c1)C(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C17H17F4N3O2/c1-24(10-12-4-2-6-14(18)8-12)16(25)23-9-13-5-3-7-22-15(13)26-11-17(19,20)21/h2-8H,9-11H2,1H3,(H,23,25)
InChIKeyCQKZVPHNRZOENB-UHFFFAOYSA-N
MW371.33 g/mol
LogP3.50
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea

1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea (PubChem CID 35671432) has the molecular formula C17H17F4N3O2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
PubChem CID35671432
Molecular FormulaC17H17F4N3O2
Molecular Weight371.33 g/mol
Exact Mass371.13
IUPAC Name1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESCN(Cc1cccc(F)c1)C(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C17H17F4N3O2/c1-24(10-12-4-2-6-14(18)8-12)16(25)23-9-13-5-3-7-22-15(13)26-11-17(19,20)21/h2-8H,9-11H2,1H3,(H,23,25)
InChIKeyCQKZVPHNRZOENB-UHFFFAOYSA-N
XLogP3.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)methyl]-1-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea
CID 53185039
1-[(3-fluorophenyl)methyl]-1-methyl-3-[(2-methylphenyl)methyl]urea
CID 86916303
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 53184961
3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78889802
3-(3-fluorophenyl)-N-[(2-propoxy-3-pyridinyl)methyl]propanamide
CID 60589527
4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid
CID 122030227
(2R)-2-amino-3-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 142480215
2-hydroxy-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 37297652
2,2,2-trifluoroethyl N-[(2-methoxy-3-pyridinyl)methyl]carbamate
CID 65173933
N-[(3-fluorophenyl)methyl]-N-methyl-2-(methylamino)pyridine-3-carboxamide
CID 62170886
(2R)-2-pyrazol-1-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 94022211
N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56540517

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea (CID 35671432) is 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is CN(Cc1cccc(F)c1)C(=O)NCc1cccnc1OCC(F)(F)F.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The InChIKey is CQKZVPHNRZOENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2/c1-24(10-12-4-2-6-14(18)8-12)16(25)23-9-13-5-3-7-22-15(13)26-11-17(19,20)21/h2-8H,9-11H2,1H3,(H,23,25).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea has a molecular weight of 371.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 35671432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).