1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C20H24F3N3O2 — CID 51117985

IUPAC1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc2cc(CNC(=O)NCC3CCN(CC(F)(F)F)C3)ccc2c1
InChIInChI=1S/C20H24F3N3O2/c1-28-18-5-4-16-8-14(2-3-17(16)9-18)10-24-19(27)25-11-15-6-7-26(12-15)13-20(21,22)23/h2-5,8-9,15H,6-7,10-13H2,1H3,(H2,24,25,27)
InChIKeyZSBLSUHMNMOMSX-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.53
Rot. Bonds6

About 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 51117985) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID51117985
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc2cc(CNC(=O)NCC3CCN(CC(F)(F)F)C3)ccc2c1
InChIInChI=1S/C20H24F3N3O2/c1-28-18-5-4-16-8-14(2-3-17(16)9-18)10-24-19(27)25-11-15-6-7-26(12-15)13-20(21,22)23/h2-5,8-9,15H,6-7,10-13H2,1H3,(H2,24,25,27)
InChIKeyZSBLSUHMNMOMSX-UHFFFAOYSA-N
XLogP3.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

N-[(6-methoxynaphthalen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126992
4-methoxy-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 94815305
1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084193
N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119127001
1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 94031344
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 60568343
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126987
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111410760
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915565
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968475
1-[(4-methoxyphenyl)methyl]-3-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]urea
CID 131703048

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 51117985) is 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is COc1ccc2cc(CNC(=O)NCC3CCN(CC(F)(F)F)C3)ccc2c1.
What is the InChIKey of 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ZSBLSUHMNMOMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-28-18-5-4-16-8-14(2-3-17(16)9-18)10-24-19(27)25-11-15-6-7-26(12-15)13-20(21,22)23/h2-5,8-9,15H,6-7,10-13H2,1H3,(H2,24,25,27).
What are the key properties of 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 395.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 51117985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).