3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

C21H21F3N4O — CID 51935240

IUPAC3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESC[C@@H](NC(=O)N(C)Cc1ccccc1C(F)(F)F)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21F3N4O/c1-15(16-7-9-18(10-8-16)28-12-11-25-14-28)26-20(29)27(2)13-17-5-3-4-6-19(17)21(22,23)24/h3-12,14-15H,13H2,1-2H3,(H,26,29)/t15-/m1/s1
InChIKeyDDGVZXWMBLPWIZ-OAHLLOKOSA-N
MW402.42 g/mol
LogP4.79
Rot. Bonds5

About 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 51935240) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID51935240
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESC[C@@H](NC(=O)N(C)Cc1ccccc1C(F)(F)F)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21F3N4O/c1-15(16-7-9-18(10-8-16)28-12-11-25-14-28)26-20(29)27(2)13-17-5-3-4-6-19(17)21(22,23)24/h3-12,14-15H,13H2,1-2H3,(H,26,29)/t15-/m1/s1
InChIKeyDDGVZXWMBLPWIZ-OAHLLOKOSA-N
XLogP4.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 95133099
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95969130
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
N-[1-(4-imidazol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 4787429
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584
2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol
CID 95300346
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 40713294
2-(2-fluorophenoxy)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 17498298

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 51935240) is 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is C[C@@H](NC(=O)N(C)Cc1ccccc1C(F)(F)F)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is DDGVZXWMBLPWIZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-15(16-7-9-18(10-8-16)28-12-11-25-14-28)26-20(29)27(2)13-17-5-3-4-6-19(17)21(22,23)24/h3-12,14-15H,13H2,1-2H3,(H,26,29)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 402.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 51935240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).