3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea

C18H16F3N3O — CID 95570913

IUPAC3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea
SMILESCN(C(=O)Nc1ccc(CC#N)cc1)[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O/c1-24(16(18(19,20)21)14-5-3-2-4-6-14)17(25)23-15-9-7-13(8-10-15)11-12-22/h2-10,16H,11H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyZGZCSNGZITUDCE-INIZCTEOSA-N
MW347.34 g/mol
LogP4.52
Rot. Bonds4

About 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea

3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea (PubChem CID 95570913) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea.

Molecular Properties

Compound Name3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea
PubChem CID95570913
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea
SMILESCN(C(=O)Nc1ccc(CC#N)cc1)[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O/c1-24(16(18(19,20)21)14-5-3-2-4-6-14)17(25)23-15-9-7-13(8-10-15)11-12-22/h2-10,16H,11H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyZGZCSNGZITUDCE-INIZCTEOSA-N
XLogP4.52
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
N-[4-(cyanomethyl)phenyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133184237
3-amino-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 43709065
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 9031907
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
(3R)-3-acetamido-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 9259796
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350
3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea?
The IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea (CID 95570913) is 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea.
What is the SMILES notation for 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea?
The canonical SMILES for 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea is CN(C(=O)Nc1ccc(CC#N)cc1)[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea?
The InChIKey is ZGZCSNGZITUDCE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-24(16(18(19,20)21)14-5-3-2-4-6-14)17(25)23-15-9-7-13(8-10-15)11-12-22/h2-10,16H,11H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea?
3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea has a molecular weight of 347.34 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)phenyl]-1-methyl-1-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea is sourced from PubChem (CID 95570913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).