1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C18H19F3N4O2 — CID 86859978

IUPAC1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(CC(=O)NNC(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H19F3N4O2/c1-25(15-8-3-2-4-9-15)12-16(26)23-24-17(27)22-11-13-6-5-7-14(10-13)18(19,20)21/h2-10H,11-12H2,1H3,(H,23,26)(H2,22,24,27)
InChIKeyLSPXLWLYBHMPCX-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.67
Rot. Bonds5

About 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 86859978) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID86859978
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(CC(=O)NNC(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H19F3N4O2/c1-25(15-8-3-2-4-9-15)12-16(26)23-24-17(27)22-11-13-6-5-7-14(10-13)18(19,20)21/h2-10H,11-12H2,1H3,(H,23,26)(H2,22,24,27)
InChIKeyLSPXLWLYBHMPCX-UHFFFAOYSA-N
XLogP2.67
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
2-[N-acetyl-3-(trifluoromethyl)anilino]-N-benzylacetamide
CID 113175125
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
1-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 33253657
3-(dimethylamino)-N'-[2-[3-(trifluoromethyl)phenyl]acetyl]benzohydrazide
CID 27606687
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 167215326
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 86859978) is 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is CN(CC(=O)NNC(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is LSPXLWLYBHMPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-25(15-8-3-2-4-9-15)12-16(26)23-24-17(27)22-11-13-6-5-7-14(10-13)18(19,20)21/h2-10H,11-12H2,1H3,(H,23,26)(H2,22,24,27).
What are the key properties of 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 380.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 86859978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).