1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C17H17F3N2O — CID 27533694

IUPAC1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESC[C@H](NC(=O)NCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O/c1-12(14-8-5-9-15(10-14)17(18,19)20)22-16(23)21-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyQKXHKODJUGBYBO-LBPRGKRZSA-N
MW322.33 g/mol
LogP4.27
Rot. Bonds4

About 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 27533694) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID27533694
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESC[C@H](NC(=O)NCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O/c1-12(14-8-5-9-15(10-14)17(18,19)20)22-16(23)21-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyQKXHKODJUGBYBO-LBPRGKRZSA-N
XLogP4.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-methylphenyl)methylcarbamoylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 24609966
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
(2R)-2-chloro-N-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]ethyl]propanamide
CID 95150741
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 94651117
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 41182500
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110949282
3-(phenylcarbamoylamino)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 40817603
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 175464376

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 27533694) is 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea is C[C@H](NC(=O)NCc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is QKXHKODJUGBYBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-12(14-8-5-9-15(10-14)17(18,19)20)22-16(23)21-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,21,22,23)/t12-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 322.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 27533694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).