2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid

C12H11F3N2O3S — CID 114490360

IUPAC2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1NC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)7-1-4-17(5-2-7)11(20)16-9-8(10(18)19)3-6-21-9/h1,3,6H,2,4-5H2,(H,16,20)(H,18,19)
InChIKeyLEZYJNSDSANZAB-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.17
Rot. Bonds2

About 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid

2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 114490360) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID114490360
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1NC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)7-1-4-17(5-2-7)11(20)16-9-8(10(18)19)3-6-21-9/h1,3,6H,2,4-5H2,(H,16,20)(H,18,19)
InChIKeyLEZYJNSDSANZAB-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-hydroxy-3-methylazetidine-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 107223804
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)thiophene-3-carboxylic acid
CID 115560759
(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid
CID 114490301
2-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 102744842
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid
CID 114490381
2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 63627404
2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 63114341
2-[(2-methylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 63113580
(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid
CID 104930400
4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490438
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 107457208
2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 112626687

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid (CID 114490360) is 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid is O=C(O)c1ccsc1NC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is LEZYJNSDSANZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c13-12(14,15)7-1-4-17(5-2-7)11(20)16-9-8(10(18)19)3-6-21-9/h1,3,6H,2,4-5H2,(H,16,20)(H,18,19).
What are the key properties of 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid?
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 320.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 114490360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).