1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C12H14F3N3O3 — CID 75457843

IUPAC1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)NNC(=O)CCO)cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-7-2-3-8(6-9(7)12(13,14)15)16-11(21)18-17-10(20)4-5-19/h2-3,6,19H,4-5H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyCMPARBPBGQCBEF-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.55
Rot. Bonds3

About 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 75457843) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID75457843
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)NNC(=O)CCO)cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-7-2-3-8(6-9(7)12(13,14)15)16-11(21)18-17-10(20)4-5-19/h2-3,6,19H,4-5H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyCMPARBPBGQCBEF-UHFFFAOYSA-N
XLogP1.55
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.55
H-Bond Donors ≤ 54
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-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
N-(3-hydroxypropyl)-N'-[4-methyl-3-(trifluoromethyl)phenyl]oxamide
CID 110893263
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)urea
CID 66817245
3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
CID 60565767
N-(3,4-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]butanamide
CID 2377822
1-[3-bromo-4-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)urea
CID 100675837
2-(2-chlorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 18290212
1-(2-hydroxyethyl)-1-(2-methoxyethyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 111473504
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-thiophen-2-ylacetamide
CID 24632484

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 75457843) is 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)NNC(=O)CCO)cc1C(F)(F)F.
What is the InChIKey of 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CMPARBPBGQCBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-7-2-3-8(6-9(7)12(13,14)15)16-11(21)18-17-10(20)4-5-19/h2-3,6,19H,4-5H2,1H3,(H,17,20)(H2,16,18,21).
What are the key properties of 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 305.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropanoylamino)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 75457843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).