2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide

C12H13F3N4O3 — CID 36505459

IUPAC2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
SMILESNC(=O)C(NC(=O)NCc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)7-3-1-2-6(4-7)5-18-11(22)19-8(9(16)20)10(17)21/h1-4,8H,5H2,(H2,16,20)(H2,17,21)(H2,18,19,22)
InChIKeyZEHSIQZREYQFQA-UHFFFAOYSA-N
MW318.26 g/mol
LogP-0.16
Rot. Bonds5

About 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide

2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide (PubChem CID 36505459) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
PubChem CID36505459
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
SMILESNC(=O)C(NC(=O)NCc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)7-3-1-2-6(4-7)5-18-11(22)19-8(9(16)20)10(17)21/h1-4,8H,5H2,(H2,16,20)(H2,17,21)(H2,18,19,22)
InChIKeyZEHSIQZREYQFQA-UHFFFAOYSA-N
XLogP-0.16
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 60867747
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 167215326

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide (CID 36505459) is 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide is NC(=O)C(NC(=O)NCc1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide?
The InChIKey is ZEHSIQZREYQFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)7-3-1-2-6(4-7)5-18-11(22)19-8(9(16)20)10(17)21/h1-4,8H,5H2,(H2,16,20)(H2,17,21)(H2,18,19,22).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide?
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide has a molecular weight of 318.26 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide is sourced from PubChem (CID 36505459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).