3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C19H20F4N2O2 — CID 52732451

IUPAC3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESC[C@@H](COc1ccc(F)cc1)NC(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F4N2O2/c1-13(12-27-17-9-7-16(20)8-10-17)24-18(26)25(2)11-14-3-5-15(6-4-14)19(21,22)23/h3-10,13H,11-12H2,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyMWULSIGPRQUMFD-ZDUSSCGKSA-N
MW384.37 g/mol
LogP4.45
Rot. Bonds6

About 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea

3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 52732451) has the molecular formula C19H20F4N2O2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID52732451
Molecular FormulaC19H20F4N2O2
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Name3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESC[C@@H](COc1ccc(F)cc1)NC(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F4N2O2/c1-13(12-27-17-9-7-16(20)8-10-17)24-18(26)25(2)11-14-3-5-15(6-4-14)19(21,22)23/h3-10,13H,11-12H2,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyMWULSIGPRQUMFD-ZDUSSCGKSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea
CID 60526456
3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55472464
[4-(trifluoromethyl)phenyl] N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 177453696
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[(2R)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 97223741
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
CID 86916189
2-[(4-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9251999
N-(1-methoxypropan-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 84603980
1-[1-(4-fluorophenoxy)propan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 60554656
N-methyl-3-phenoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 112791829
N-[1-(4-fluorophenoxy)propan-2-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110907559
1-[(4-fluorophenyl)methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 51274161

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 52732451) is 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is C[C@@H](COc1ccc(F)cc1)NC(=O)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is MWULSIGPRQUMFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F4N2O2/c1-13(12-27-17-9-7-16(20)8-10-17)24-18(26)25(2)11-14-3-5-15(6-4-14)19(21,22)23/h3-10,13H,11-12H2,1-2H3,(H,24,26)/t13-/m0/s1.
What are the key properties of 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 384.37 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 52732451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).