3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea

C19H19F3N4O3 — CID 134584626

IUPAC3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H19F3N4O3/c1-2-23-18(29)26(15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)16(27)24-25-17(28)19(20,21)22/h3-11H,2,12H2,1H3,(H,23,29)(H,24,27)(H,25,28)
InChIKeyXEFVLRABPXUGGL-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.75
Rot. Bonds5

About 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea

3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea (PubChem CID 134584626) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea.

Molecular Properties

Compound Name3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea
PubChem CID134584626
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H19F3N4O3/c1-2-23-18(29)26(15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)16(27)24-25-17(28)19(20,21)22/h3-11H,2,12H2,1H3,(H,23,29)(H,24,27)(H,25,28)
InChIKeyXEFVLRABPXUGGL-UHFFFAOYSA-N
XLogP2.75
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.75
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

N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide
CID 126544300
3-benzyl-1-[[4-(hydrazinecarbonyl)phenyl]methyl]-1-phenylurea
CID 140895002
1-(3-fluorophenyl)-3-(iodomethyl)-1-[[4-[1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]ethenyl]phenyl]methyl]urea
CID 162598389
[4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamic acid
CID 134584304
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylpyridine-4-carboxamide
CID 134568607
1-benzyl-3-[(4-fluorophenyl)methyl]-1-phenylurea
CID 108867698
N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894116
phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 158988561
N'-(2,2-dimethylbutanoyl)benzohydrazide
CID 129281767
1-benzyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-phenylurea
CID 108874633
4-N-benzyl-1-N-butan-2-yl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109044170
N-ethylbenzamide
CID 160772566

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea?
The IUPAC name of 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea (CID 134584626) is 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea.
What is the SMILES notation for 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea?
The canonical SMILES for 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea is CCNC(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea?
The InChIKey is XEFVLRABPXUGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-2-23-18(29)26(15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)16(27)24-25-17(28)19(20,21)22/h3-11H,2,12H2,1H3,(H,23,29)(H,24,27)(H,25,28).
What are the key properties of 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea?
3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea has a molecular weight of 408.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea is sourced from PubChem (CID 134584626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).