2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid

C15H13F3N4O3 — CID 3515621

IUPAC2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N4O3/c16-15(17,18)11-5-6-20-14(22-11)21-8-7-19-12(23)9-3-1-2-4-10(9)13(24)25/h1-6H,7-8H2,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyQJVXKHZQFBSDSK-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.04
Rot. Bonds6

About 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid

2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid (PubChem CID 3515621) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid
PubChem CID3515621
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N4O3/c16-15(17,18)11-5-6-20-14(22-11)21-8-7-19-12(23)9-3-1-2-4-10(9)13(24)25/h1-6H,7-8H2,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyQJVXKHZQFBSDSK-UHFFFAOYSA-N
XLogP2.04
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 60507961
2-(methylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide;hydrochloride
CID 119708120
(2S)-2-amino-3,3-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]butanamide;hydrochloride
CID 119708124
1-phenyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethanol
CID 2795915
2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111772178
3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride
CID 120608640
4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
CID 65285293
2-methyl-1-(2-phenoxyethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111771517
2-amino-2-(4-methylphenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide
CID 120667053
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 104683281
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
CID 133285473
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid (CID 3515621) is 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid?
The InChIKey is QJVXKHZQFBSDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c16-15(17,18)11-5-6-20-14(22-11)21-8-7-19-12(23)9-3-1-2-4-10(9)13(24)25/h1-6H,7-8H2,(H,19,23)(H,24,25)(H,20,21,22).
What are the key properties of 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid?
2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid has a molecular weight of 354.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 3515621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).