1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea

C22H20F3N3O — CID 57063171

IUPAC1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESN[C@@H](c1ccccc1)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)17-11-13-18(14-12-17)27-21(29)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,19-20H,26H2,(H2,27,28,29)/t19-,20+/m0/s1
InChIKeyGIOVIMSGUFUYDH-VQTJNVASSA-N
MW399.42 g/mol
LogP5.27
Rot. Bonds5

About 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 57063171) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID57063171
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESN[C@@H](c1ccccc1)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)17-11-13-18(14-12-17)27-21(29)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,19-20H,26H2,(H2,27,28,29)/t19-,20+/m0/s1
InChIKeyGIOVIMSGUFUYDH-VQTJNVASSA-N
XLogP5.27
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,2R)-2-amino-1,2-diphenylethyl]-3-phenylurea
CID 100952143
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
N-[(1S,2S)-1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-2-phenylacetamide
CID 70268536
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane
CID 173354355
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
2-chloro-2-phenyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43082478
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
1-[(1S)-2-methyl-1-phenylpropyl]-3-phenylurea
CID 27734199
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 57063171) is 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea is N[C@@H](c1ccccc1)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GIOVIMSGUFUYDH-VQTJNVASSA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-22(24,25)17-11-13-18(14-12-17)27-21(29)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,19-20H,26H2,(H2,27,28,29)/t19-,20+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 399.42 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 57063171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).